N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(thiomorpholine-4-sulfonyl)benzamide

• ChemBase ID: 725651
• Molecular Formular: C16H22FN3O3S2
• Molecular Mass: 387.4925832
• Monoisotopic Mass: 387.1086618
• SMILES: S(=O)(=O)(N1CCSCC1)c1cc(C(=O)NC[C@H]2NC[C@H](C2)F)ccc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1cccc(c1)S(=O)(=O)N1CCSCC1
• InChI: InChI=1S/C16H22FN3O3S2/c17-13-9-14(18-10-13)11-19-16(21)12-2-1-3-15(8-12)25(22,23)20-4-6-24-7-5-20/h1-3,8,13-14,18H,4-7,9-11H2,(H,19,21)/t13-,14-/m0/s1
• InChIKey: SMIYSCUKFPDJHV-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(thiomorpholine-4-sulfonyl)benzamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(thiomorpholine-4-sulfonyl)benzamide
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(thiomorpholin-4-ylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990217
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6966498
• LogD (pH = 7.4): -1.176893
• Log P: 0.30665913
• Molar Refractivity: 96.9059 cm^3
• Polarizability: 37.924152 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.83
• LOG S: -2.73
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4