3-bromo-4-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid

C14H11BrClNO4S — CID 78851015

IUPAC3-bromo-4-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid
SMILESCc1ccc(Cl)cc1NS(=O)(=O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C14H11BrClNO4S/c1-8-2-4-10(16)7-12(8)17-22(20,21)13-5-3-9(14(18)19)6-11(13)15/h2-7,17H,1H3,(H,18,19)
InChIKeyIZTOLASABUBWPU-UHFFFAOYSA-N
MW404.67 g/mol
LogP3.91
Rot. Bonds4

About 3-bromo-4-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid

3-bromo-4-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid (PubChem CID 78851015) has the molecular formula C14H11BrClNO4S and a molecular weight of 404.67 g/mol. Its IUPAC name is 3-bromo-4-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid
PubChem CID78851015
Molecular FormulaC14H11BrClNO4S
Molecular Weight404.67 g/mol
Exact Mass402.93
IUPAC Name3-bromo-4-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid
SMILESCc1ccc(Cl)cc1NS(=O)(=O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C14H11BrClNO4S/c1-8-2-4-10(16)7-12(8)17-22(20,21)13-5-3-9(14(18)19)6-11(13)15/h2-7,17H,1H3,(H,18,19)
InChIKeyIZTOLASABUBWPU-UHFFFAOYSA-N
XLogP3.91
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.67
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(5-chloro-2-methylphenyl)-4-methylbenzenesulfonamide
CID 35508307
3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid
CID 78850990
4-bromo-5-[(5-chloro-2-methylphenyl)sulfamoyl]-2-methoxybenzoic acid
CID 71845669
3-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid
CID 8504645
3-[(2-chloro-4-methylphenyl)sulfonylamino]-4-methylbenzoic acid
CID 32673907
3-[(2-chlorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 4801006
methyl 5-bromo-2-[(5-chloro-2-methylphenyl)sulfamoyl]benzoate
CID 55353794
methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate
CID 17480007
5-bromo-N-(2,5-dichlorophenyl)-2-methylbenzenesulfonamide
CID 60661381
5-(aminomethyl)-2-bromo-N-(5-chloro-2-methylphenyl)benzenesulfonamide
CID 106031168
4-[(5-chloro-2-methylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 30059495
3-[(2,4-dimethoxyphenyl)sulfonylamino]-4-methylbenzoic acid
CID 45330107

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid (CID 78851015) is 3-bromo-4-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid is Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid?
The InChIKey is IZTOLASABUBWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO4S/c1-8-2-4-10(16)7-12(8)17-22(20,21)13-5-3-9(14(18)19)6-11(13)15/h2-7,17H,1H3,(H,18,19).
What are the key properties of 3-bromo-4-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid?
3-bromo-4-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid has a molecular weight of 404.67 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 78851015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).