1-cyclohexyl-3-(4-{2-[(cyclohexylcarbamoyl)amino]ethyl}benzenesulfonyl)urea

• ChemBase ID: 165226
• Molecular Formular: C22H34N4O4S
• Molecular Mass: 450.59476
• Monoisotopic Mass: 450.23007659
• SMILES: N(C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1)C1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
• InChI: InChI=1S/C22H34N4O4S/c27-21(24-18-7-3-1-4-8-18)23-16-15-17-11-13-20(14-12-17)31(29,30)26-22(28)25-19-9-5-2-6-10-19/h11-14,18-19H,1-10,15-16H2,(H2,23,24,27)(H2,25,26,28)
• InChIKey: FYNBBKUBRFUWKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-(4-{2-[(cyclohexylcarbamoyl)amino]ethyl}benzenesulfonyl)urea
• IUPAC Traditional name: 1-cyclohexyl-3-(4-{2-[(cyclohexylcarbamoyl)amino]ethyl}benzenesulfonyl)urea
• Synonyms: N-[(Cyclohexylamino)carbonyl]-4-[2-[[(cyclohexylamino)carbonyl]amino]ethyl]- benzenesulfonamide; 1-Cyclohexyl-3-[p-[(cyclohexylcarbamoyl)sulfamoyl]phenethyl]urea; N-[p-(β-Cyclohexylureidoethyl)benzensulfonyl]-N'-cyclohexylurea; N-[4-(β-Cyclohexylureidoethyl)benzensulfonyl] N'-Cyclohexylurea

Database IDs

• CAS Number: 10079-35-3
• PubChem SID: 162259359
• PubChem CID: 71315091

CALCULATED PROPERTIES

• Acid pKa: 4.320181
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.4077673
• LogD (pH = 7.4): 2.239815
• Log P: 3.1799634
• Molar Refractivity: 119.6292 cm^3
• Polarizability: 47.195988 Å^3
• Polar Surface Area: 116.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C988250

Glipizide (G410225) impurity.