1-(3-methanesulfonamidophenyl)-3-[2-(propylsulfanyl)ethyl]urea

• ChemBase ID: 316784
• Molecular Formular: C13H21N3O3S2
• Molecular Mass: 331.45414
• Monoisotopic Mass: 331.10243355
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCSCCC)ccc1)C
• Canonical SMILES: CCCSCCNC(=O)Nc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C13H21N3O3S2/c1-3-8-20-9-7-14-13(17)15-11-5-4-6-12(10-11)16-21(2,18)19/h4-6,10,16H,3,7-9H2,1-2H3,(H2,14,15,17)
• InChIKey: SEVXUPRZZXJSEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methanesulfonamidophenyl)-3-[2-(propylsulfanyl)ethyl]urea
• IUPAC Traditional name: 1-(3-methanesulfonamidophenyl)-3-[2-(propylsulfanyl)ethyl]urea
• Synonyms: N-{3-[({[2-(propylthio)ethyl]amino}carbonyl)amino]phenyl}methanesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.32
• LOG S: -3.6
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 3

JChem

• Molar Refractivity: 87.6253 cm^3
• Polarizability: 33.95437 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.482446
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0421073
• LogD (pH = 7.4): 1.0389795
• Log P: 1.0421474