4-fluoro-N-(3-{4-[methyl(oxolan-3-yl)amino]piperidin-1-yl}phenyl)benzene-1-sulfonamide

• ChemBase ID: 553496
• Molecular Formular: C22H28FN3O3S
• Molecular Mass: 433.5394232
• Monoisotopic Mass: 433.18354099
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(N(C3CCOC3)C)CC2)ccc1)c1ccc(cc1)F
• Canonical SMILES: CN(C1COCC1)C1CCN(CC1)c1cccc(c1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H28FN3O3S/c1-25(21-11-14-29-16-21)19-9-12-26(13-10-19)20-4-2-3-18(15-20)24-30(27,28)22-7-5-17(23)6-8-22/h2-8,15,19,21,24H,9-14,16H2,1H3
• InChIKey: OPWZMBSXVMVMJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(3-{4-[methyl(oxolan-3-yl)amino]piperidin-1-yl}phenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-N-(3-{4-[methyl(oxolan-3-yl)amino]piperidin-1-yl}phenyl)benzenesulfonamide
• Synonyms: 4-fluoro-N-(3-{4-[methyl(tetrahydro-3-furanyl)amino]-1-piperidinyl}phenyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.932779
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5929783
• LogD (pH = 7.4): 0.8822551
• Log P: 1.5442894
• Molar Refractivity: 116.5964 cm^3
• Polarizability: 45.18066 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.23
• LOG S: -3.37
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5