N-(1,1-dioxo-1λ6-thian-4-yl)-N,2-dimethyl-1-benzofuran-5-carboxamide

• ChemBase ID: 482018
• Molecular Formular: C16H19NO4S
• Molecular Mass: 321.39136
• Monoisotopic Mass: 321.10347909
• SMILES: S1(=O)(=O)CCC(N(C(=O)c2cc3cc(oc3cc2)C)C)CC1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N(C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C16H19NO4S/c1-11-9-13-10-12(3-4-15(13)21-11)16(18)17(2)14-5-7-22(19,20)8-6-14/h3-4,9-10,14H,5-8H2,1-2H3
• InChIKey: SAWBRZRDXGNRRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thian-4-yl)-N,2-dimethyl-1-benzofuran-5-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thian-4-yl)-N,2-dimethyl-1-benzofuran-5-carboxamide
• Synonyms: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N,2-dimethyl-1-benzofuran-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46996614
• LogD (pH = 7.4): 0.46996632
• Log P: 0.46996632
• Molar Refractivity: 84.7506 cm^3
• Polarizability: 33.804493 Å^3
• Polar Surface Area: 67.59 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: 0.57
• LOG S: -2.03
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2