4-({[1-(pyrimidin-2-yl)piperidin-4-yl]amino}methyl)benzene-1-sulfonamide

• ChemBase ID: 380862
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: S(=O)(=O)(c1ccc(CNC2CCN(c3ncccn3)CC2)cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)CNC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H21N5O2S/c17-24(22,23)15-4-2-13(3-5-15)12-20-14-6-10-21(11-7-14)16-18-8-1-9-19-16/h1-5,8-9,14,20H,6-7,10-12H2,(H2,17,22,23)
• InChIKey: VSKNHEUXALASNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[1-(pyrimidin-2-yl)piperidin-4-yl]amino}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-({[1-(pyrimidin-2-yl)piperidin-4-yl]amino}methyl)benzenesulfonamide
• Synonyms: 4-{[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.280654
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3442473
• LogD (pH = 7.4): -1.1546992
• Log P: 0.54235065
• Molar Refractivity: 94.0238 cm^3
• Polarizability: 36.40285 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.97
• LOG S: -1.55
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5