CAS 199666-03-0 3,4-Dimethoxy-N-(4-(3-nitrophenyl)-2-thiazolyl)benzenesulfonamide (HCID 5282337)

Substructure search Find similar structures

Basic information

CAS: 199666-03-0
Standard SMILES: COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC
InChIKey: NDPBMCKQJOZAQX-UHFFFAOYSA-N
Molecular formula: C17H15N3O6S2
Average molar mass: 421.5 g/mol
Monoisotopic mass: 421.0402272

Overview

Ro 61-8048 is a C-nitro compound.

Names & identifiers

Preferred name: 3,4-Dimethoxy-N-(4-(3-nitrophenyl)-2-thiazolyl)benzenesulfonamide
IUPAC: 3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
English name: 3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
Molecular formula: C17H15N3O6S2
Molecular weight: 421.45

Names & synonyms

199666-03-0Ro 61-8048Ro-61-80483,4-Dimethoxy-N-[4-(3-nitrophenyl)-2-thiazolyl]benzenesulfonamideDTXSID20415218Ro-61-8048 sulfonamide3,4-Dimethoxy-N-(4-(3-nitrophenyl)-2-thiazolyl)benzenesulfonamideRefChem:883674DTXCID703660693,4-dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamideRo61-80483,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide

Show more names

CS-1828R061-8048Ro 61-8048, >=98%Ro 61-8048 ，S8172Ro 61-8048 >=98% (HPLC)Ro 61-8048 (Ro-61-8048)Ro 61-8048, 10 mM in DMSOKMO Inhibitor I, Ro 61-8048Ro 61-8048, kynurenine 3-monooxygenase (KMO) inhibitorKMO Inhibitor I, Ro 61-8048 - CAS 199666-03-0 - Calbiochem

MFCD110408073,4-Dimethoxy-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-benzenesulfonamideCHEMBL134915C17H15N3O6S2C14126Benzenesulfonamide, 3,4-dimethoxy-N-[4-(3-nitrophenyl)-2-thiazolyl]-3,4-Dimethoxy-N-[4-(3-nitrophenyl)thiazol-2-yl]benzenesulfonamide3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzene-1-sulfonamide

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 160 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 9
Rotatable bonds: 6
Heavy atoms: 28
Formal charge: 0
Complexity: 638

Physicochemical properties

Melting point: 185 ℃ · 185℃
Boiling point: 627.4 · 627.4±65.0 °C(Predicted)
Density: 1.471 · 1.471±0.06 g/cm3 (20 ºC 760 Torr)
storage temp.: 2 · 2-8°C
solubility: 15 mg/mL · DMSO: ≥15mg/mL
pka: 6.29 · 6.29±0.10(Predicted)
form: Yellow solid
color: faint yellow to yellow
InChI: 1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)
InChIKey: NDPBMCKQJOZAQX-UHFFFAOYSA-N
SMILES: COc1ccc(cc1OC)S(=O)(=O)Nc2nc(cs2)-c3cccc(c3)[N+]([O-])=O
UNSPSC Code: 12352200 · 12352200
NACRES: 77 · NA.77
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.