3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid

C13H13NO4S2 — CID 61072894

IUPAC3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
SMILESCc1ccc(CNS(=O)(=O)c2cccc(C(=O)O)c2)s1
InChIInChI=1S/C13H13NO4S2/c1-9-5-6-11(19-9)8-14-20(17,18)12-4-2-3-10(7-12)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyQZJFNNGRLMJNBD-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.23
Rot. Bonds5

About 3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid

3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid (PubChem CID 61072894) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
PubChem CID61072894
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Name3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
SMILESCc1ccc(CNS(=O)(=O)c2cccc(C(=O)O)c2)s1
InChIInChI=1S/C13H13NO4S2/c1-9-5-6-11(19-9)8-14-20(17,18)12-4-2-3-10(7-12)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyQZJFNNGRLMJNBD-UHFFFAOYSA-N
XLogP2.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(5-methylthiophen-2-yl)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

3-[(5-phenylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 110631430
4-methyl-3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 61072748
3-(1-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 62057681
3-fluoro-4-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 79177879
4-[(5-methylthiophen-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 61072744
3-(furan-2-ylmethylsulfamoyl)benzoic acid
CID 972732
3-(propylsulfamoyl)benzoic acid
CID 2442822
3-acetyl-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide
CID 73167918
4-cyano-3-methyl-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 106833079
3-[(3-methyl-4-pyridinyl)methylsulfamoyl]benzoic acid
CID 114698508
3-[(3-bromophenyl)methylsulfamoyl]benzoic acid
CID 61401315
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 65034105

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid (CID 61072894) is 3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid is Cc1ccc(CNS(=O)(=O)c2cccc(C(=O)O)c2)s1.
What is the InChIKey of 3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid?
The InChIKey is QZJFNNGRLMJNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-9-5-6-11(19-9)8-14-20(17,18)12-4-2-3-10(7-12)13(15)16/h2-7,14H,8H2,1H3,(H,15,16).
What are the key properties of 3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid?
3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid has a molecular weight of 311.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 61072894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).