3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid

C15H14BrNO4S — CID 78850990

IUPAC3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2Br)cc1C
InChIInChI=1S/C15H14BrNO4S/c1-9-3-5-12(7-10(9)2)17-22(20,21)14-6-4-11(15(18)19)8-13(14)16/h3-8,17H,1-2H3,(H,18,19)
InChIKeyGBSCGZPOKRWLJE-UHFFFAOYSA-N
MW384.25 g/mol
LogP3.56
Rot. Bonds4

About 3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid

3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid (PubChem CID 78850990) has the molecular formula C15H14BrNO4S and a molecular weight of 384.25 g/mol. Its IUPAC name is 3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid
PubChem CID78850990
Molecular FormulaC15H14BrNO4S
Molecular Weight384.25 g/mol
Exact Mass382.98
IUPAC Name3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2Br)cc1C
InChIInChI=1S/C15H14BrNO4S/c1-9-3-5-12(7-10(9)2)17-22(20,21)14-6-4-11(15(18)19)8-13(14)16/h3-8,17H,1-2H3,(H,18,19)
InChIKeyGBSCGZPOKRWLJE-UHFFFAOYSA-N
XLogP3.56
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid
CID 78851015
3-[[4-bromo-3-(trifluoromethyl)phenyl]sulfamoyl]-4-methylbenzoic acid
CID 45291384
3-bromo-4-(thiophen-3-ylsulfamoyl)benzoic acid
CID 66352575
2,4-dibromo-N-(3-bromo-4-methylphenyl)benzenesulfonamide
CID 63421623
3-bromo-4-(dimethylaminosulfamoyl)benzoic acid
CID 83004570
N-(4-acetylphenyl)-2-bromo-4-methylbenzenesulfonamide
CID 35506281
2-bromo-4-fluoro-N-(4-fluoro-3-methylphenyl)benzenesulfonamide
CID 62811743
4-[(5-amino-2-methylphenyl)sulfonylamino]benzoic acid
CID 14113757
3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid
CID 81452961
4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 2329150
3-methoxy-4-(phenylsulfamoyl)benzoic acid
CID 102694630
4-methyl-3-[(5-methyl-3-pyridinyl)sulfamoyl]benzoic acid
CID 107584612

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid (CID 78850990) is 3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid is Cc1ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2Br)cc1C.
What is the InChIKey of 3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid?
The InChIKey is GBSCGZPOKRWLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4S/c1-9-3-5-12(7-10(9)2)17-22(20,21)14-6-4-11(15(18)19)8-13(14)16/h3-8,17H,1-2H3,(H,18,19).
What are the key properties of 3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid?
3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid has a molecular weight of 384.25 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 78850990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).