N-(4-{4-[(2,3-dihydro-1H-inden-2-yl)amino]piperidin-1-yl}phenyl)benzenesulfonamide

• ChemBase ID: 830914
• Molecular Formular: C26H29N3O2S
• Molecular Mass: 447.59236
• Monoisotopic Mass: 447.19804818
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(NC3Cc4c(C3)cccc4)CC2)cc1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)Nc1ccc(cc1)N1CCC(CC1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H29N3O2S/c30-32(31,26-8-2-1-3-9-26)28-23-10-12-25(13-11-23)29-16-14-22(15-17-29)27-24-18-20-6-4-5-7-21(20)19-24/h1-13,22,24,27-28H,14-19H2
• InChIKey: BIPXTSWTVRBPPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{4-[(2,3-dihydro-1H-inden-2-yl)amino]piperidin-1-yl}phenyl)benzenesulfonamide
• IUPAC Traditional name: N-{4-[4-(2,3-dihydro-1H-inden-2-ylamino)piperidin-1-yl]phenyl}benzenesulfonamide
• Synonyms: N-{4-[4-(2,3-dihydro-1H-inden-2-ylamino)-1-piperidinyl]phenyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.351806
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1418363
• LogD (pH = 7.4): 2.3380263
• Log P: 3.2359195
• Molar Refractivity: 129.8226 cm^3
• Polarizability: 50.57341 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 4.08
• LOG S: -5.37