N-benzyl-N-methyl{[(1S,2R)-2-(cycloheptylamino)cyclobutyl]amino}sulfonamide

• ChemBase ID: 559427
• Molecular Formular: C19H31N3O2S
• Molecular Mass: 365.53334
• Monoisotopic Mass: 365.21369825
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](NC2CCCCCC2)CC1)N(Cc1ccccc1)C
• Canonical SMILES: CN(S(=O)(=O)N[C@H]1CC[C@H]1NC1CCCCCC1)Cc1ccccc1
• InChI: InChI=1S/C19H31N3O2S/c1-22(15-16-9-5-4-6-10-16)25(23,24)21-19-14-13-18(19)20-17-11-7-2-3-8-12-17/h4-6,9-10,17-21H,2-3,7-8,11-15H2,1H3/t18-,19+/m1/s1
• InChIKey: SQQQLLUDHHTRJY-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl{[(1S,2R)-2-(cycloheptylamino)cyclobutyl]amino}sulfonamide
• IUPAC Traditional name: N-benzyl-N-methyl{[(1S,2R)-2-(cycloheptylamino)cyclobutyl]amino}sulfonamide
• Synonyms: N-benzyl-N'-[(1S*,2R*)-2-(cycloheptylamino)cyclobutyl]-N-methylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.843504
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36478442
• LogD (pH = 7.4): 0.72525257
• Log P: 2.583607
• Molar Refractivity: 101.3653 cm^3
• Polarizability: 41.16983 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.88
• LOG S: -3.32
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5