N-(3-(5-(2-chloro-4-pyrimidinyl)-2-(1,1-diethylethyl)-1,3-thiazol-4-yl)-2-fluoraphenyl)-2,6-difluorobenzenesulfonamide

HCID 57989782

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 1195768-23-0
Standard SMILES: CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(Cl)n2)s1
InChIKey: IOJHPWJJWDACRN-UHFFFAOYSA-N
Molecular formula: C23H18ClF3N4O2S2
Average molar mass: 539 g/mol
Monoisotopic mass: 538.05118016

Names & identifiers

Preferred name: N-(3-(5-(2-chloro-4-pyrimidinyl)-2-(1,1-diethylethyl)-1,3-thiazol-4-yl)-2-fluoraphenyl)-2,6-difluorobenzenesulfonamide
IUPAC: N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
English name: N-{3-[5-(2-chloro-4-pyriMidinyl)-2-(1,1-diethylethyl)-1,3-thiazol-4-yl]-2-fluoraphenyl}-2,6-difluorobenzenesulfonaMide
Molecular formula: C23H18ClF3N4O2S2
Molecular weight: 538.99

Names & synonyms

N-{3-[5-(2-chloro-4-pyrimidinyl)-2-(1,1-diethylethyl)-1,3-thiazol-4-yl]-2-fluoraphenyl}-2,6-difluorobenzenesulfonamideN-[3-[5-(2-Chloro-4-pyrimidinyl)-2-(1,1-dimethylethyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamideN-(3-(5-(2-chloro-4-pyrimidinyl)-2-(1,1-diethylethyl)-1,3-thiazol-4-yl)-2-fluoraphenyl)-2,6-difluorobenzenesulfonamideN-(3-(5-(2-Chloro-4-pyrimidinyl)-2-(1,1-dimethylethyl)-4-thiazolyl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamideRefChem:826059813-231-41195768-23-0N-(3-(2-(tert-Butyl)-5-(2-chloropyrimidin-4-yl)thiazol-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamideN-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamideMFCD18447700Benzenesulfonamide, N-[3-[5-(2-chloro-4-pyrimidinyl)-2-(1,1-dimethylethyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluoro-N-{3-[5-(2-Chloro-4-pyrimidinyl)-2-(1,1-dimethylethyl)-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide

Show more names

Dabrafenib Impurity 2Dabrafenib Impurity 22N-(3-(2-(tert-butyl)-5-(2-chloropyrimidine-4-yl)thiazole-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulfonylamideN-[3-[5-(2-Chloro-4-pyrimidinyl)-2-(1,1-dimethylethyl )-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesul fonamideN-(3-(2-(tert-Butyl)-5-(2-chloropyrimidin-4-yl)thiazol-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide - [B71911]

N-{3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzene-1-sulfonamideN-[3-[2-(tert-Butyl)-5-(2-chloropyrimidin-4-yl)thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamideC23H18ClF3N4O2S2Dabrafenib Impurity N7Dabrafenib Impurity 44FZ39ZTU6K2SCHEMBL1128208IOJHPWJJWDACRN-UHFFFAOYSA-N

Database identifiers

CAS: 1195768-23-0
PubChem CID: 57989782
DTXSID: DTXSID101107062
UNII: FZ39ZTU6K2
EC Number: 813-231-4

Properties

Computed structural properties

XLogP: 6.1
Topological polar surface area: 121 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 10
Rotatable bonds: 6
Heavy atoms: 35
Formal charge: 0
Complexity: 821

Physicochemical properties

Boiling point: 635.5 · 635.5±65.0 °C(Predicted)
Density: 1.458 · 1.458±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 6.6 · 6.60±0.10(Predicted)
Appearance: Light yellow to yellow Solid
InChI: InChI=1S/C23H18ClF3N4O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(24)29-16)12-6-4-9-15(17(12)27)31-35(32,33)20-13(25)7-5-8-14(20)26/h4-11,31H,1-3H3
InChIKey: IOJHPWJJWDACRN-UHFFFAOYSA-N
SMILES: C1(S(NC2=CC=CC(C3=C(C4C=CN=C(Cl)N=4)SC(C(C)(C)C)=N3)=C2F)(=O)=O)=C(F)C=CC=C1F
REACH Registrations: Active

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (7 of 7) of all reports.

Not Classified

Aggregated GHS information provided per 7 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationStatus: Active Update: 20-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/34776

Hazard Classes and CategoriesNot Classified

Safety data

REACH Registrations: Active

Chemistry & industry

Upstream & downstream products

Upstream raw materials

2,2-Dimethylthiopropionamide N-(3-(2-(2-chloropyriMidin-4-yl)acetyl)-2-fluorophenyl)-2,6-difluorobenzenesulfonaMide N-Bromosuccinimide Dichloromethane

Downstream products

Dabrafenib Mesylate

Suppliers79 total

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

济南百隆化学有限公司[email protected] · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

Related reactions

79 records

New reaction record

HRID 117618As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 149580As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 239256As productuspto-grants-2014_02

HRID 239296As reactantuspto-grants-2014_02

HRID 239297As reactantuspto-grants-2014_02

HRID 239375As reactantuspto-grants-2014_02

HRID 239378As productuspto-grants-2014_02

HRID 239379As reactantuspto-grants-2014_02

Compound notes

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