N,N-dimethyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]piperazine-1-sulfonamide

• ChemBase ID: 790508
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S(=O)(=O)(N1CCN(Cc2c(c3c(o2)cccc3)C)CC1)N(C)C
• Canonical SMILES: Cc1c(CN2CCN(CC2)S(=O)(=O)N(C)C)oc2c1cccc2
• InChI: InChI=1S/C16H23N3O3S/c1-13-14-6-4-5-7-15(14)22-16(13)12-18-8-10-19(11-9-18)23(20,21)17(2)3/h4-7H,8-12H2,1-3H3
• InChIKey: WDPPXKUBWLHSNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]piperazine-1-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]piperazine-1-sulfonamide
• Synonyms: N,N-dimethyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.01732825
• LogD (pH = 7.4): 1.0102677
• Log P: 1.067539
• Molar Refractivity: 90.8509 cm^3
• Polarizability: 36.98764 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.9
• LOG S: -1.42
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 2