5-bromo-2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoic acid

C14H10BrF2NO4S — CID 169373142

IUPAC5-bromo-2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2c(Br)cc(C(=O)O)c(F)c2F)cc1
InChIInChI=1S/C14H10BrF2NO4S/c1-7-2-4-8(5-3-7)23(21,22)18-13-10(15)6-9(14(19)20)11(16)12(13)17/h2-6,18H,1H3,(H,19,20)
InChIKeyWTGOKMFDIVMHRC-UHFFFAOYSA-N
MW406.20 g/mol
LogP3.53
Rot. Bonds4

About 5-bromo-2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoic acid

5-bromo-2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 169373142) has the molecular formula C14H10BrF2NO4S and a molecular weight of 406.20 g/mol. Its IUPAC name is 5-bromo-2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoic acid
PubChem CID169373142
Molecular FormulaC14H10BrF2NO4S
Molecular Weight406.20 g/mol
Exact Mass404.95
IUPAC Name5-bromo-2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2c(Br)cc(C(=O)O)c(F)c2F)cc1
InChIInChI=1S/C14H10BrF2NO4S/c1-7-2-4-8(5-3-7)23(21,22)18-13-10(15)6-9(14(19)20)11(16)12(13)17/h2-6,18H,1H3,(H,19,20)
InChIKeyWTGOKMFDIVMHRC-UHFFFAOYSA-N
XLogP3.53
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.20
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5-bromo-2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,4-dibromo-6-chloro-3-fluorophenyl)-4-methylbenzenesulfonamide
CID 169371289
N-(4-bromo-2-fluoro-6-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 169370617
N-(2-acetyl-6-bromophenyl)-4-methylbenzenesulfonamide
CID 169370890
2-amino-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 134108932
N-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide
CID 169370885
N-(4-amino-2-bromo-6-methylphenyl)-4-methylbenzenesulfonamide
CID 100828238
N-(2,6-dibromo-4-methylphenyl)benzenesulfonamide
CID 60640316
2-[(4-methylphenyl)sulfonylamino]thiophene-3-carboxylic acid
CID 16778282
methyl 2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoate
CID 169372369
N-(4-bromo-2-hydroxy-6-methylphenyl)-4-methylbenzenesulfonamide
CID 169370170
N-(4,6-dibromo-2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide
CID 169370620
3-[(2-bromophenyl)sulfamoyl]-2-fluoro-5-methylbenzoic acid
CID 71910575

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 5-bromo-2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoic acid (CID 169373142) is 5-bromo-2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 5-bromo-2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoic acid is Cc1ccc(S(=O)(=O)Nc2c(Br)cc(C(=O)O)c(F)c2F)cc1.
What is the InChIKey of 5-bromo-2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is WTGOKMFDIVMHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO4S/c1-7-2-4-8(5-3-7)23(21,22)18-13-10(15)6-9(14(19)20)11(16)12(13)17/h2-6,18H,1H3,(H,19,20).
What are the key properties of 5-bromo-2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoic acid?
5-bromo-2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 406.20 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 169373142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).