4-ethylsulfonyl-2-[(5-methyl-1H-imidazol-4-yl)sulfonylamino]benzoic acid

C13H15N3O6S2 — CID 167810015

IUPAC4-ethylsulfonyl-2-[(5-methyl-1H-imidazol-4-yl)sulfonylamino]benzoic acid
SMILESCCS(=O)(=O)c1ccc(C(=O)O)c(NS(=O)(=O)c2nc[nH]c2C)c1
InChIInChI=1S/C13H15N3O6S2/c1-3-23(19,20)9-4-5-10(13(17)18)11(6-9)16-24(21,22)12-8(2)14-7-15-12/h4-7,16H,3H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyZTPAISPLBOVOKN-UHFFFAOYSA-N
MW373.41 g/mol
LogP1.01
Rot. Bonds6

About 4-ethylsulfonyl-2-[(5-methyl-1H-imidazol-4-yl)sulfonylamino]benzoic acid

4-ethylsulfonyl-2-[(5-methyl-1H-imidazol-4-yl)sulfonylamino]benzoic acid (PubChem CID 167810015) has the molecular formula C13H15N3O6S2 and a molecular weight of 373.41 g/mol. Its IUPAC name is 4-ethylsulfonyl-2-[(5-methyl-1H-imidazol-4-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-ethylsulfonyl-2-[(5-methyl-1H-imidazol-4-yl)sulfonylamino]benzoic acid
PubChem CID167810015
Molecular FormulaC13H15N3O6S2
Molecular Weight373.41 g/mol
Exact Mass373.04
IUPAC Name4-ethylsulfonyl-2-[(5-methyl-1H-imidazol-4-yl)sulfonylamino]benzoic acid
SMILESCCS(=O)(=O)c1ccc(C(=O)O)c(NS(=O)(=O)c2nc[nH]c2C)c1
InChIInChI=1S/C13H15N3O6S2/c1-3-23(19,20)9-4-5-10(13(17)18)11(6-9)16-24(21,22)12-8(2)14-7-15-12/h4-7,16H,3H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyZTPAISPLBOVOKN-UHFFFAOYSA-N
XLogP1.01
TPSA146.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-ethylsulfonyl-2-[(5-methyl-1H-imidazol-4-yl)sulfonylamino]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

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-2-[(5-methyl-1H-imidazol-4-yl)sulfonylamino]benzoic acid?
The IUPAC name of 4-ethylsulfonyl-2-[(5-methyl-1H-imidazol-4-yl)sulfonylamino]benzoic acid (CID 167810015) is 4-ethylsulfonyl-2-[(5-methyl-1H-imidazol-4-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-ethylsulfonyl-2-[(5-methyl-1H-imidazol-4-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-ethylsulfonyl-2-[(5-methyl-1H-imidazol-4-yl)sulfonylamino]benzoic acid is CCS(=O)(=O)c1ccc(C(=O)O)c(NS(=O)(=O)c2nc[nH]c2C)c1.
What is the InChIKey of 4-ethylsulfonyl-2-[(5-methyl-1H-imidazol-4-yl)sulfonylamino]benzoic acid?
The InChIKey is ZTPAISPLBOVOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6S2/c1-3-23(19,20)9-4-5-10(13(17)18)11(6-9)16-24(21,22)12-8(2)14-7-15-12/h4-7,16H,3H2,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 4-ethylsulfonyl-2-[(5-methyl-1H-imidazol-4-yl)sulfonylamino]benzoic acid?
4-ethylsulfonyl-2-[(5-methyl-1H-imidazol-4-yl)sulfonylamino]benzoic acid has a molecular weight of 373.41 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-2-[(5-methyl-1H-imidazol-4-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 167810015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).