3-(2-imidazol-1-ylethylsulfamoyl)-4-methylbenzoic acid

C13H15N3O4S — CID 60681289

IUPAC3-(2-imidazol-1-ylethylsulfamoyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCCn1ccnc1
InChIInChI=1S/C13H15N3O4S/c1-10-2-3-11(13(17)18)8-12(10)21(19,20)15-5-7-16-6-4-14-9-16/h2-4,6,8-9,15H,5,7H2,1H3,(H,17,18)
InChIKeyBBDHYRIMKUHXEI-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.87
Rot. Bonds6

About 3-(2-imidazol-1-ylethylsulfamoyl)-4-methylbenzoic acid

3-(2-imidazol-1-ylethylsulfamoyl)-4-methylbenzoic acid (PubChem CID 60681289) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-(2-imidazol-1-ylethylsulfamoyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(2-imidazol-1-ylethylsulfamoyl)-4-methylbenzoic acid
PubChem CID60681289
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name3-(2-imidazol-1-ylethylsulfamoyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCCn1ccnc1
InChIInChI=1S/C13H15N3O4S/c1-10-2-3-11(13(17)18)8-12(10)21(19,20)15-5-7-16-6-4-14-9-16/h2-4,6,8-9,15H,5,7H2,1H3,(H,17,18)
InChIKeyBBDHYRIMKUHXEI-UHFFFAOYSA-N
XLogP0.87
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(2-imidazol-1-ylethylsulfamoyl)-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

N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide
CID 2851956
4-(2-imidazol-1-ylethylsulfamoyl)-5-methylthiophene-2-carboxylic acid
CID 63328610
5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
CID 25180445
4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid
CID 61461928
4-methyl-3-[2-(pyrazin-2-ylamino)ethylsulfamoyl]benzoic acid
CID 138997308
3-chloro-N-(2-imidazol-1-ylethyl)-2-methylbenzenesulfonamide
CID 39622822
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564
4-methyl-3-(octylsulfamoyl)benzoic acid
CID 100820248
5-(3,4-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
CID 57430289
4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972
5-amino-2-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61326120
2-fluoro-N-(2-imidazol-1-ylethyl)-4,5-dimethoxybenzenesulfonamide
CID 35309403

Frequently Asked Questions

What is the IUPAC name of 3-(2-imidazol-1-ylethylsulfamoyl)-4-methylbenzoic acid?
The IUPAC name of 3-(2-imidazol-1-ylethylsulfamoyl)-4-methylbenzoic acid (CID 60681289) is 3-(2-imidazol-1-ylethylsulfamoyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(2-imidazol-1-ylethylsulfamoyl)-4-methylbenzoic acid?
The canonical SMILES for 3-(2-imidazol-1-ylethylsulfamoyl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)NCCn1ccnc1.
What is the InChIKey of 3-(2-imidazol-1-ylethylsulfamoyl)-4-methylbenzoic acid?
The InChIKey is BBDHYRIMKUHXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-10-2-3-11(13(17)18)8-12(10)21(19,20)15-5-7-16-6-4-14-9-16/h2-4,6,8-9,15H,5,7H2,1H3,(H,17,18).
What are the key properties of 3-(2-imidazol-1-ylethylsulfamoyl)-4-methylbenzoic acid?
3-(2-imidazol-1-ylethylsulfamoyl)-4-methylbenzoic acid has a molecular weight of 309.35 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazol-1-ylethylsulfamoyl)-4-methylbenzoic acid is sourced from PubChem (CID 60681289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).