N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(piperazine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 370000
• Molecular Formular: C16H23FN4O3S
• Molecular Mass: 370.4422232
• Monoisotopic Mass: 370.14748984
• SMILES: S(=O)(=O)(NC[C@H]1NC[C@H](C1)F)c1cc(C(=O)N2CCNCC2)ccc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNS(=O)(=O)c1cccc(c1)C(=O)N1CCNCC1
• InChI: InChI=1S/C16H23FN4O3S/c17-13-9-14(19-10-13)11-20-25(23,24)15-3-1-2-12(8-15)16(22)21-6-4-18-5-7-21/h1-3,8,13-14,18-20H,4-7,9-11H2/t13-,14-/m0/s1
• InChIKey: YJZGCVFYMGRUPX-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(piperazine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(piperazine-1-carbonyl)benzenesulfonamide
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(piperazin-1-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.703344
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.5693274
• LogD (pH = 7.4): -2.1489818
• Log P: -0.77791643
• Molar Refractivity: 92.3012 cm^3
• Polarizability: 36.38701 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.11
• LOG S: -2.26
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4