N-[(1R,2S)-2-phenylcyclopropyl]-3-(piperidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 425593
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](C1)c1ccccc1)c1cc(C(=O)N2CCCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N[C@@H]1C[C@H]1c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C21H24N2O3S/c24-21(23-12-5-2-6-13-23)17-10-7-11-18(14-17)27(25,26)22-20-15-19(20)16-8-3-1-4-9-16/h1,3-4,7-11,14,19-20,22H,2,5-6,12-13,15H2/t19-,20+/m0/s1
• InChIKey: NCJRCJXCFJUTRI-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S)-2-phenylcyclopropyl]-3-(piperidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[(1R,2S)-2-phenylcyclopropyl]-3-(piperidine-1-carbonyl)benzenesulfonamide
• Synonyms: N-[(1R*,2S*)-2-phenylcyclopropyl]-3-(piperidin-1-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.869376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.915636
• LogD (pH = 7.4): 2.9143493
• Log P: 2.9156525
• Molar Refractivity: 105.9042 cm^3
• Polarizability: 41.300632 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -4.1
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4