N-(4-methylphenylsulfonyl)-2,5-difluoro-4-nitroaniline

HCID 22921537

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1ccc(S(=O)(=O)Nc2cc(F)c([N+](=O)[O-])cc2F)cc1
InChIKey: NMIRQGGYEOOHRY-UHFFFAOYSA-N
Molecular formula: C13H10F2N2O4S
Average molar mass: 328.29 g/mol

Names & identifiers

Preferred name: N-(4-methylphenylsulfonyl)-2,5-difluoro-4-nitroaniline
IUPAC: N-(2,5-difluoro-4-nitrophenyl)-4-methylbenzenesulfonamide

Names & synonyms

SCHEMBL8698789NMIRQGGYEOOHRY-UHFFFAOYSA-NN-(4-methylphenylsulfonyl)-2,5-difluoro-4-nitroaniline

Database identifiers

PubChem CID: 22921537

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 100 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 3
Heavy atoms: 22
Formal charge: 0
Complexity: 497

Related reactions

7 records

New reaction record

HRID 100262As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 201060As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 948980As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1030985As reactantuspto-grants-1992_04

HRID 1033185As reactantuspto-grants-1994_05

HRID 2258617As productuspto-grants-1997_08

HRID 2258618As reactantuspto-grants-1997_08

Compound notes

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