1-[3-(cyclohexylsulfanyl)propyl]-3-(3-methanesulfonamidophenyl)urea

• ChemBase ID: 688642
• Molecular Formular: C17H27N3O3S2
• Molecular Mass: 385.54458
• Monoisotopic Mass: 385.14938374
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCCSC2CCCCC2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)C)NCCCSC1CCCCC1
• InChI: InChI=1S/C17H27N3O3S2/c1-25(22,23)20-15-8-5-7-14(13-15)19-17(21)18-11-6-12-24-16-9-3-2-4-10-16/h5,7-8,13,16,20H,2-4,6,9-12H2,1H3,(H2,18,19,21)
• InChIKey: FUHHPNOFCDBCQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(cyclohexylsulfanyl)propyl]-3-(3-methanesulfonamidophenyl)urea
• IUPAC Traditional name: 1-[3-(cyclohexylsulfanyl)propyl]-3-(3-methanesulfonamidophenyl)urea
• Synonyms: N-{3-[({[3-(cyclohexylthio)propyl]amino}carbonyl)amino]phenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 104.1275 cm^3
• Polarizability: 40.575516 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.482452
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0741367
• LogD (pH = 7.4): 2.0710092
• Log P: 2.0741768

供应商提供(Chembridge)

• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 3
• Log P: 3.57
• LOG S: -5.06