2-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-S-(4-fluoro-2-methylphenyl)-2-oxoethane-1-sulfonamido

• ChemBase ID: 492422
• Molecular Formular: C15H21FN2O5S
• Molecular Mass: 360.4010432
• Monoisotopic Mass: 360.115521
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)C)NCC(=O)N1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: Fc1ccc(c(c1)C)S(=O)(=O)NCC(=O)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H21FN2O5S/c1-10-7-11(16)3-4-12(10)24(22,23)17-8-14(20)18-6-5-15(2,21)13(19)9-18/h3-4,7,13,17,19,21H,5-6,8-9H2,1-2H3/t13-,15-/m0/s1
• InChIKey: QIWCWWKWQRQRFV-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-S-(4-fluoro-2-methylphenyl)-2-oxoethane-1-sulfonamido
• IUPAC Traditional name: 2-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-S-(4-fluoro-2-methylphenyl)-2-oxoethanesulfonamido
• Synonyms: N-{2-[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-4-fluoro-2-methylbenzenesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.938597
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5142036
• LogD (pH = 7.4): -0.51530117
• Log P: -0.5141896
• Molar Refractivity: 85.53 cm^3
• Polarizability: 33.67793 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.71
• LOG S: -2.43
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 3