1-(4-aminobenzenesulfonyl)-3-(2-sulfanylethyl)urea

• ChemBase ID: 6096
• Molecular Formular: C9H13N3O3S2
• Molecular Mass: 275.34782
• Monoisotopic Mass: 275.03983329
• SMILES: O=S(=O)(NC(=O)NCCS)c1ccc(N)cc1
• Canonical SMILES: SCCNC(=O)NS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C9H13N3O3S2/c10-7-1-3-8(4-2-7)17(14,15)12-9(13)11-5-6-16/h1-4,16H,5-6,10H2,(H2,11,12,13)
• InChIKey: LHVDNDIAMJOEKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminobenzenesulfonyl)-3-(2-sulfanylethyl)urea
• IUPAC Traditional name: 1-(4-aminobenzenesulfonyl)-3-(2-sulfanylethyl)urea
• Synonyms: 4-AMINO-N-[(2-SULFANYLETHYL)CARBAMOYL]BENZENESULFONAMIDE

Database IDs

• PubChem SID: 160969521; 99444955
• PubChem CID: 24856357

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.347908
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.7293445
• LogD (pH = 7.4): -0.90631866
• Log P: 0.034449395
• Molar Refractivity: 68.5305 cm^3
• Polarizability: 26.61296 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.68
• LOG S: -2.89
• Solubility (Water): 3.56e-01 g/l

DETAILS

DrugBank - DB08484

Drug information: experimental