N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-4-ethanesulfonamidobenzamide

• ChemBase ID: 743973
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N[C@@H]2[C@H](NC3CCCC3)CC2)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C18H27N3O3S/c1-2-25(23,24)21-15-9-7-13(8-10-15)18(22)20-17-12-11-16(17)19-14-5-3-4-6-14/h7-10,14,16-17,19,21H,2-6,11-12H2,1H3,(H,20,22)/t16-,17+/m1/s1
• InChIKey: CWYOKNXWYUBQFO-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-4-ethanesulfonamidobenzamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-4-ethanesulfonamidobenzamide
• Synonyms: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-4-[(ethylsulfonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.125734
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7549983
• LogD (pH = 7.4): -0.8488831
• Log P: 0.6651133
• Molar Refractivity: 97.6077 cm^3
• Polarizability: 38.804474 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.7
• LOG S: -3.32
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6