N-benzyl{[1-(pyrimidin-2-yl)piperidin-3-yl]amino}sulfonamide

• ChemBase ID: 728172
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: S(=O)(=O)(NC1CN(c2ncccn2)CCC1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(NC1CCCN(C1)c1ncccn1)NCc1ccccc1
• InChI: InChI=1S/C16H21N5O2S/c22-24(23,19-12-14-6-2-1-3-7-14)20-15-8-4-11-21(13-15)16-17-9-5-10-18-16/h1-3,5-7,9-10,15,19-20H,4,8,11-13H2
• InChIKey: GMKCJACMYWKJPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl{[1-(pyrimidin-2-yl)piperidin-3-yl]amino}sulfonamide
• IUPAC Traditional name: N-benzyl{[1-(pyrimidin-2-yl)piperidin-3-yl]amino}sulfonamide
• Synonyms: N-benzyl-N'-(1-pyrimidin-2-ylpiperidin-3-yl)sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.490066
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3089528
• LogD (pH = 7.4): 1.3107864
• Log P: 1.3111262
• Molar Refractivity: 93.5867 cm^3
• Polarizability: 36.44207 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -3.48
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4