(1S,3R)-N-(2-ethoxyethyl)-3-(3-fluoro-4-methylbenzenesulfonamido)cyclopentane-1-carboxamide

• ChemBase ID: 772112
• Molecular Formular: C17H25FN2O4S
• Molecular Mass: 372.4548032
• Monoisotopic Mass: 372.15190651
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)F)N[C@H]1C[C@@H](C(=O)NCCOCC)CC1
• Canonical SMILES: CCOCCNC(=O)[C@H]1CC[C@H](C1)NS(=O)(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C17H25FN2O4S/c1-3-24-9-8-19-17(21)13-5-6-14(10-13)20-25(22,23)15-7-4-12(2)16(18)11-15/h4,7,11,13-14,20H,3,5-6,8-10H2,1-2H3,(H,19,21)/t13-,14+/m0/s1
• InChIKey: DTOSGSFNUMUQGW-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-N-(2-ethoxyethyl)-3-(3-fluoro-4-methylbenzenesulfonamido)cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-N-(2-ethoxyethyl)-3-(3-fluoro-4-methylbenzenesulfonamido)cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-N-(2-ethoxyethyl)-3-{[(3-fluoro-4-methylphenyl)sulfonyl]amino}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.7630583
• LogD (pH = 7.4): 1.760723
• Log P: 1.7630882
• Molar Refractivity: 93.5343 cm^3
• Polarizability: 36.714497 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.609836
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.96
• LOG S: -3.59
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4