2-methoxy-N-[(1-methylpiperidin-3-yl)methyl]-5-(propan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 659182
• Molecular Formular: C17H28N2O3S
• Molecular Mass: 340.48082
• Monoisotopic Mass: 340.18206377
• SMILES: S(=O)(=O)(c1cc(ccc1OC)C(C)C)NCC1CN(CCC1)C
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCC1CCCN(C1)C)C(C)C
• InChI: InChI=1S/C17H28N2O3S/c1-13(2)15-7-8-16(22-4)17(10-15)23(20,21)18-11-14-6-5-9-19(3)12-14/h7-8,10,13-14,18H,5-6,9,11-12H2,1-4H3
• InChIKey: VXKKUPVVNHLQOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[(1-methylpiperidin-3-yl)methyl]-5-(propan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 5-isopropyl-2-methoxy-N-[(1-methylpiperidin-3-yl)methyl]benzenesulfonamide
• Synonyms: 5-isopropyl-2-methoxy-N-[(1-methylpiperidin-3-yl)methyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6707325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08668139
• LogD (pH = 7.4): 1.6794416
• Log P: 2.2982173
• Molar Refractivity: 93.9369 cm^3
• Polarizability: 37.25574 Å^3
• Polar Surface Area: 58.64 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: 3.05
• LOG S: -3.28
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5