N-(2-chlorophenyl)-4-(pyrrolidine-1-sulfonyl)piperazine-1-carboxamide

• ChemBase ID: 666172
• Molecular Formular: C15H21ClN4O3S
• Molecular Mass: 372.87024
• Monoisotopic Mass: 372.10228923
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2c(Cl)cccc2)CC1)N1CCCC1
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)N1CCCC1)Nc1ccccc1Cl
• InChI: InChI=1S/C15H21ClN4O3S/c16-13-5-1-2-6-14(13)17-15(21)18-9-11-20(12-10-18)24(22,23)19-7-3-4-8-19/h1-2,5-6H,3-4,7-12H2,(H,17,21)
• InChIKey: FLTXJRLFTUJBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-4-(pyrrolidine-1-sulfonyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(2-chlorophenyl)-4-(pyrrolidine-1-sulfonyl)piperazine-1-carboxamide
• Synonyms: N-(2-chlorophenyl)-4-(pyrrolidin-1-ylsulfonyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.058242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89495444
• LogD (pH = 7.4): 0.89494634
• Log P: 0.8949554
• Molar Refractivity: 94.2273 cm^3
• Polarizability: 36.587143 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.25
• LOG S: -3.02
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 1