3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid

C13H16BrNO4S — CID 104656514

IUPAC3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)N(C)C1CCC1
InChIInChI=1S/C13H16BrNO4S/c1-8-11(14)6-9(13(16)17)7-12(8)20(18,19)15(2)10-4-3-5-10/h6-7,10H,3-5H2,1-2H3,(H,16,17)
InChIKeyUHKXJOHDVPQSNA-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.63
Rot. Bonds4

About 3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid

3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid (PubChem CID 104656514) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid
PubChem CID104656514
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)N(C)C1CCC1
InChIInChI=1S/C13H16BrNO4S/c1-8-11(14)6-9(13(16)17)7-12(8)20(18,19)15(2)10-4-3-5-10/h6-7,10H,3-5H2,1-2H3,(H,16,17)
InChIKeyUHKXJOHDVPQSNA-UHFFFAOYSA-N
XLogP2.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-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

3-bromo-4-methyl-5-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid
CID 82733595
3-[cyclopentyl(methyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 43510499
3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid
CID 81479863
3-bromo-4-methyl-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 81479875
3-bromo-4-methyl-5-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 81488672
3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 81488453
3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 115985555
5-bromo-4-[cyclobutyl(methyl)sulfamoyl]furan-2-carboxylic acid
CID 104656520
3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 81480056
5-bromo-4-[cyclopentyl(methyl)sulfamoyl]furan-2-carboxylic acid
CID 62803816
3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid
CID 81488528
3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid
CID 114525765

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid (CID 104656514) is 3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid is Cc1c(Br)cc(C(=O)O)cc1S(=O)(=O)N(C)C1CCC1.
What is the InChIKey of 3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid?
The InChIKey is UHKXJOHDVPQSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-8-11(14)6-9(13(16)17)7-12(8)20(18,19)15(2)10-4-3-5-10/h6-7,10H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid?
3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid has a molecular weight of 362.25 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 104656514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).