N-(4-{4-[(oxan-4-yl)amino]piperidin-1-yl}phenyl)benzenesulfonamide

• ChemBase ID: 573732
• Molecular Formular: C22H29N3O3S
• Molecular Mass: 415.54896
• Monoisotopic Mass: 415.1929628
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(NC3CCOCC3)CC2)cc1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)Nc1ccc(cc1)N1CCC(CC1)NC1CCOCC1
• InChI: InChI=1S/C22H29N3O3S/c26-29(27,22-4-2-1-3-5-22)24-20-6-8-21(9-7-20)25-14-10-18(11-15-25)23-19-12-16-28-17-13-19/h1-9,18-19,23-24H,10-17H2
• InChIKey: BGVWBZPLWWRHKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{4-[(oxan-4-yl)amino]piperidin-1-yl}phenyl)benzenesulfonamide
• IUPAC Traditional name: N-{4-[4-(oxan-4-ylamino)piperidin-1-yl]phenyl}benzenesulfonamide
• Synonyms: N-{4-[4-(tetrahydro-2H-pyran-4-ylamino)-1-piperidinyl]phenyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.355459
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0175986
• LogD (pH = 7.4): 0.14942212
• Log P: 1.0447364
• Molar Refractivity: 115.9507 cm^3
• Polarizability: 45.501717 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.59
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5