5-bromo-2-[(4-butylphenyl)sulfamoyl]benzoic acid

C17H18BrNO4S — CID 75479260

IUPAC5-bromo-2-[(4-butylphenyl)sulfamoyl]benzoic acid
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C17H18BrNO4S/c1-2-3-4-12-5-8-14(9-6-12)19-24(22,23)16-10-7-13(18)11-15(16)17(20)21/h5-11,19H,2-4H2,1H3,(H,20,21)
InChIKeyKVXVEQHPKMICRM-UHFFFAOYSA-N
MW412.31 g/mol
LogP4.29
Rot. Bonds7

About 5-bromo-2-[(4-butylphenyl)sulfamoyl]benzoic acid

5-bromo-2-[(4-butylphenyl)sulfamoyl]benzoic acid (PubChem CID 75479260) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is 5-bromo-2-[(4-butylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(4-butylphenyl)sulfamoyl]benzoic acid
PubChem CID75479260
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Name5-bromo-2-[(4-butylphenyl)sulfamoyl]benzoic acid
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C17H18BrNO4S/c1-2-3-4-12-5-8-14(9-6-12)19-24(22,23)16-10-7-13(18)11-15(16)17(20)21/h5-11,19H,2-4H2,1H3,(H,20,21)
InChIKeyKVXVEQHPKMICRM-UHFFFAOYSA-N
XLogP4.29
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-butylphenyl)sulfamoyl]-2-hydroxybenzoic acid
CID 2133735
5-(6-bromo-4-methyl-2,3-dihydroquinoxaline-1-carbonyl)-N-(4-butylphenyl)-2,4-dichlorobenzenesulfonamide
CID 166345163
2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68690589
N-(4-butylphenyl)-2,4,5-trichlorobenzenesulfonamide
CID 22773924
5-bromo-N-(4-butylphenyl)pyridine-3-sulfonamide
CID 63422557
methyl 5-bromo-2-[(4-ethoxyphenyl)sulfamoyl]benzoate
CID 55353268
3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688780
N-[4-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 22774827
1-(4-bromophenyl)-3-(4-butylphenyl)urea
CID 108869207
(2S)-2-(4-bromophenyl)sulfanyl-N-[4-[(4-butylphenyl)sulfamoyl]phenyl]propanamide
CID 99807988
5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate
CID 7040597
4-bromo-N-(4-butoxyphenyl)-2-methylbenzenesulfonamide
CID 2840140

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-butylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 5-bromo-2-[(4-butylphenyl)sulfamoyl]benzoic acid (CID 75479260) is 5-bromo-2-[(4-butylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(4-butylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 5-bromo-2-[(4-butylphenyl)sulfamoyl]benzoic acid is CCCCc1ccc(NS(=O)(=O)c2ccc(Br)cc2C(=O)O)cc1.
What is the InChIKey of 5-bromo-2-[(4-butylphenyl)sulfamoyl]benzoic acid?
The InChIKey is KVXVEQHPKMICRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-2-3-4-12-5-8-14(9-6-12)19-24(22,23)16-10-7-13(18)11-15(16)17(20)21/h5-11,19H,2-4H2,1H3,(H,20,21).
What are the key properties of 5-bromo-2-[(4-butylphenyl)sulfamoyl]benzoic acid?
5-bromo-2-[(4-butylphenyl)sulfamoyl]benzoic acid has a molecular weight of 412.31 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-butylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 75479260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).