N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-4-(1H-pyrazol-1-yl)benzene-1-sulfonamide

• ChemBase ID: 743254
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](NC2CCCCC2)CC1)c1ccc(n2nccc2)cc1
• Canonical SMILES: O=S(=O)(c1ccc(cc1)n1cccn1)N[C@H]1CC[C@H]1NC1CCCCC1
• InChI: InChI=1S/C19H26N4O2S/c24-26(25,17-9-7-16(8-10-17)23-14-4-13-20-23)22-19-12-11-18(19)21-15-5-2-1-3-6-15/h4,7-10,13-15,18-19,21-22H,1-3,5-6,11-12H2/t18-,19+/m1/s1
• InChIKey: YRWAVZPWCBLUMC-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-4-(1H-pyrazol-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-4-(pyrazol-1-yl)benzenesulfonamide
• Synonyms: N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]-4-(1H-pyrazol-1-yl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.687325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.31054866
• LogD (pH = 7.4): 0.8492037
• Log P: 2.6735606
• Molar Refractivity: 102.0943 cm^3
• Polarizability: 41.161526 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -3.13
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5