2-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]benzoic acid

C13H12BrNO4S2 — CID 60951029

IUPAC2-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]benzoic acid
SMILESCN(Cc1cc(Br)cs1)S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H12BrNO4S2/c1-15(7-10-6-9(14)8-20-10)21(18,19)12-5-3-2-4-11(12)13(16)17/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyCEVYKUVZMJTWOT-UHFFFAOYSA-N
MW390.28 g/mol
LogP3.03
Rot. Bonds5

About 2-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]benzoic acid

2-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]benzoic acid (PubChem CID 60951029) has the molecular formula C13H12BrNO4S2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]benzoic acid
PubChem CID60951029
Molecular FormulaC13H12BrNO4S2
Molecular Weight390.28 g/mol
Exact Mass388.94
IUPAC Name2-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]benzoic acid
SMILESCN(Cc1cc(Br)cs1)S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H12BrNO4S2/c1-15(7-10-6-9(14)8-20-10)21(18,19)12-5-3-2-4-11(12)13(16)17/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyCEVYKUVZMJTWOT-UHFFFAOYSA-N
XLogP3.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]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

N-[(4-bromothiophen-2-yl)methyl]-2-cyano-N-methylbenzenesulfonamide
CID 47318833
5-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]furan-2-carboxylic acid
CID 60951027
2-[ethyl(methyl)sulfamoyl]benzoic acid
CID 43263319
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylbenzenesulfonamide
CID 63420338
2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid
CID 79390718
2-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid
CID 43374078
N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 102919792
2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzoic acid
CID 43471408
N-[(4-bromothiophen-2-yl)methyl]-N,5-dimethylthiophene-2-sulfonamide
CID 47318970
1-(2-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide
CID 62022448
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzenesulfonamide
CID 63420380
N-[(4-bromothiophen-2-yl)methyl]-3,4-dichloro-N-methylbenzenesulfonamide
CID 61073955

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]benzoic acid?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]benzoic acid (CID 60951029) is 2-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]benzoic acid?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]benzoic acid is CN(Cc1cc(Br)cs1)S(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]benzoic acid?
The InChIKey is CEVYKUVZMJTWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S2/c1-15(7-10-6-9(14)8-20-10)21(18,19)12-5-3-2-4-11(12)13(16)17/h2-6,8H,7H2,1H3,(H,16,17).
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]benzoic acid?
2-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]benzoic acid has a molecular weight of 390.28 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]benzoic acid is sourced from PubChem (CID 60951029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).