N-cyclohexyl-3-({[2-(methylsulfamoyl)phenyl]carbamoyl}amino)propanamide

• ChemBase ID: 402758
• Molecular Formular: C17H26N4O4S
• Molecular Mass: 382.47774
• Monoisotopic Mass: 382.16747633
• SMILES: S(=O)(=O)(c1c(NC(=O)NCCC(=O)NC2CCCCC2)cccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccccc1NC(=O)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C17H26N4O4S/c1-18-26(24,25)15-10-6-5-9-14(15)21-17(23)19-12-11-16(22)20-13-7-3-2-4-8-13/h5-6,9-10,13,18H,2-4,7-8,11-12H2,1H3,(H,20,22)(H2,19,21,23)
• InChIKey: LRFDZVWSCWJRIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-({[2-(methylsulfamoyl)phenyl]carbamoyl}amino)propanamide
• IUPAC Traditional name: N-cyclohexyl-3-({[2-(methylsulfamoyl)phenyl]carbamoyl}amino)propanamide
• Synonyms: N~1~-cyclohexyl-N~3~-[({2-[(methylamino)sulfonyl]phenyl}amino)carbonyl]-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.71856
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.8617702
• LogD (pH = 7.4): 0.85994834
• Log P: 0.8617936
• Molar Refractivity: 100.0661 cm^3
• Polarizability: 38.740086 Å^3
• Polar Surface Area: 116.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.86
• LOG S: -3.58
• Polar Surface Area: 116.4 Å^2
• Rotatable Bonds: 6