4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid

C13H12BrNO4S2 — CID 104654364

IUPAC4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCc2cccs2)c1Br
InChIInChI=1S/C13H12BrNO4S2/c1-8-5-9(13(16)17)6-11(12(8)14)21(18,19)15-7-10-3-2-4-20-10/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyJOSFFURIYLLOJF-UHFFFAOYSA-N
MW390.28 g/mol
LogP3.00
Rot. Bonds5

About 4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid

4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid (PubChem CID 104654364) has the molecular formula C13H12BrNO4S2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid
PubChem CID104654364
Molecular FormulaC13H12BrNO4S2
Molecular Weight390.28 g/mol
Exact Mass388.94
IUPAC Name4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCc2cccs2)c1Br
InChIInChI=1S/C13H12BrNO4S2/c1-8-5-9(13(16)17)6-11(12(8)14)21(18,19)15-7-10-3-2-4-20-10/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyJOSFFURIYLLOJF-UHFFFAOYSA-N
XLogP3.00
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic 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

4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
CID 114362175
4-methoxy-3-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 43242507
4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid
CID 114361339
5-methyl-4-(thiophen-2-ylmethylsulfamoyl)furan-2-carboxylic acid
CID 62803440
3-methoxy-4-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 102694688
5-(thiophen-2-ylmethylsulfamoyl)thiophene-3-carboxylic acid
CID 43242554
2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 2447471
N-[4-methyl-3-(thiophen-2-ylmethylsulfamoyl)phenyl]acetamide
CID 39792806
4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid
CID 114362541
3-amino-5-bromo-2-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 114378807
4-bromo-3-(2-hydroxypentylsulfamoyl)-5-methylbenzoic acid
CID 114362852
3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid
CID 60745057

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid (CID 104654364) is 4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NCc2cccs2)c1Br.
What is the InChIKey of 4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid?
The InChIKey is JOSFFURIYLLOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S2/c1-8-5-9(13(16)17)6-11(12(8)14)21(18,19)15-7-10-3-2-4-20-10/h2-6,15H,7H2,1H3,(H,16,17).
What are the key properties of 4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid?
4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid has a molecular weight of 390.28 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 104654364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).