3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid

C13H16BrNO4S — CID 81488528

IUPAC3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NC(C)C1CC1
InChIInChI=1S/C13H16BrNO4S/c1-7-11(14)5-10(13(16)17)6-12(7)20(18,19)15-8(2)9-3-4-9/h5-6,8-9,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyPVIWTIQPIIZYGA-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.53
Rot. Bonds5

About 3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid

3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid (PubChem CID 81488528) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid
PubChem CID81488528
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NC(C)C1CC1
InChIInChI=1S/C13H16BrNO4S/c1-7-11(14)5-10(13(16)17)6-12(7)20(18,19)15-8(2)9-3-4-9/h5-6,8-9,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyPVIWTIQPIIZYGA-UHFFFAOYSA-N
XLogP2.53
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic 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

2-Bromo-5-(cyclopropylsulfamoyl)benzoic acid
CID 4962179
3-Bromo-5-(chlorosulfonyl)-4-methylbenzoic acid
CID 71755990
2-Bromo-5-{[(3-carboxypropyl)amino]sulfonyl}benzoic acid
CID 2311136
2-Bromo-5-{[(5-carboxypentyl)amino]sulfonyl}benzoic acid
CID 2328511
3-Bromo-5-[(cyclohexylamino)sulfonyl]benzoic acid
CID 56864214
3-Bromo-5-[(2-fluoroethyl)sulfamoyl]-2-methylbenzoic acid
CID 146121169
3-Bromo-6-(cyclopropylsulfamoyl)-2-fluorobenzoic acid
CID 171084137
3-Bromo-2-fluoro-5-[(1-methylcyclopropyl)sulfamoyl]benzoic acid
CID 177202737
4-Bromo-3-[(isopropylamino)sulfonyl]benzoic acid
CID 977920
2-bromo-5-(ethylsulfamoyl)benzoic Acid
CID 2512632
5-Bromo-3-(tert-butylsulfamoyl)-2-fluorobenzoic acid
CID 16776458
5-Bromo-3-(butan-2-ylsulfamoyl)-2-fluorobenzoic acid
CID 43112142

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid?
The IUPAC name of 3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid (CID 81488528) is 3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid is Cc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NC(C)C1CC1.
What is the InChIKey of 3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid?
The InChIKey is PVIWTIQPIIZYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-7-11(14)5-10(13(16)17)6-12(7)20(18,19)15-8(2)9-3-4-9/h5-6,8-9,15H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid?
3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid has a molecular weight of 362.25 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid is sourced from PubChem (CID 81488528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).