5-(2-chlorophenyl)-N-(1,1-dioxo-1λ6-thian-4-yl)-N-methylfuran-2-carboxamide

• ChemBase ID: 701945
• Molecular Formular: C17H18ClNO4S
• Molecular Mass: 367.84712
• Monoisotopic Mass: 367.06450674
• SMILES: S1(=O)(=O)CCC(N(C(=O)c2oc(c3c(Cl)cccc3)cc2)C)CC1
• Canonical SMILES: CN(C(=O)c1ccc(o1)c1ccccc1Cl)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H18ClNO4S/c1-19(12-8-10-24(21,22)11-9-12)17(20)16-7-6-15(23-16)13-4-2-3-5-14(13)18/h2-7,12H,8-11H2,1H3
• InChIKey: OOFVQZWXRXWWOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3427994
• LogD (pH = 7.4): 1.3427994
• Log P: 1.3427994
• Molar Refractivity: 92.9692 cm^3
• Polarizability: 37.38754 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.02
• LOG S: -3.61
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3