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

C14H12BrNO4S — CID 43715694

IUPAC3-[(5-bromo-2-methylphenyl)sulfamoyl]benzoic acid
SMILESCc1ccc(Br)cc1NS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H12BrNO4S/c1-9-5-6-11(15)8-13(9)16-21(19,20)12-4-2-3-10(7-12)14(17)18/h2-8,16H,1H3,(H,17,18)
InChIKeyOYCKUMGQNUJDEA-UHFFFAOYSA-N
MW370.22 g/mol
LogP3.26
Rot. Bonds4

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

3-[(5-bromo-2-methylphenyl)sulfamoyl]benzoic acid (PubChem CID 43715694) has the molecular formula C14H12BrNO4S and a molecular weight of 370.22 g/mol. Its IUPAC name is 3-[(5-bromo-2-methylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-methylphenyl)sulfamoyl]benzoic acid
PubChem CID43715694
Molecular FormulaC14H12BrNO4S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Name3-[(5-bromo-2-methylphenyl)sulfamoyl]benzoic acid
SMILESCc1ccc(Br)cc1NS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H12BrNO4S/c1-9-5-6-11(15)8-13(9)16-21(19,20)12-4-2-3-10(7-12)14(17)18/h2-8,16H,1H3,(H,17,18)
InChIKeyOYCKUMGQNUJDEA-UHFFFAOYSA-N
XLogP3.26
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid
CID 8504645
3-[(6-bromo-2-methyl-3-pyridinyl)sulfamoyl]benzoic acid
CID 103907841
3-[(3-methyl-4-pyridinyl)sulfamoyl]benzoic acid
CID 63672038
3-acetyl-N-(5-chloro-2-methylphenyl)benzenesulfonamide
CID 8504652
4-methyl-3-(naphthalen-2-ylsulfonylamino)benzoic acid
CID 2451680
3-[(2-chloro-5-methylphenyl)sulfamoyl]benzoic acid
CID 103768285
N-(5-bromo-2-methylphenyl)-4-phenylbenzenesulfonamide
CID 4677884
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
4-methyl-3-(pyridin-3-ylsulfonylamino)benzoic acid
CID 24709903
3-[(2,5-dimethylphenyl)sulfamoyl]-N-phenylbenzamide
CID 109065673
5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid
CID 45407611
3-[[4-(diethylamino)-2-methylphenyl]sulfamoyl]benzoic acid
CID 25043576

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[(5-bromo-2-methylphenyl)sulfamoyl]benzoic acid (CID 43715694) is 3-[(5-bromo-2-methylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(5-bromo-2-methylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[(5-bromo-2-methylphenyl)sulfamoyl]benzoic acid is Cc1ccc(Br)cc1NS(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(5-bromo-2-methylphenyl)sulfamoyl]benzoic acid?
The InChIKey is OYCKUMGQNUJDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S/c1-9-5-6-11(15)8-13(9)16-21(19,20)12-4-2-3-10(7-12)14(17)18/h2-8,16H,1H3,(H,17,18).
What are the key properties of 3-[(5-bromo-2-methylphenyl)sulfamoyl]benzoic acid?
3-[(5-bromo-2-methylphenyl)sulfamoyl]benzoic acid has a molecular weight of 370.22 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 43715694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).