4-[(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)sulfamoyl]-N-methylthiophene-2-carboxamide

• ChemBase ID: 432805
• Molecular Formular: C16H18N2O4S2
• Molecular Mass: 366.45512
• Monoisotopic Mass: 366.07079907
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)NC)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CNC(=O)c1scc(c1)S(=O)(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H18N2O4S2/c1-17-16(19)15-7-13(10-23-15)24(20,21)18-8-11-6-12-4-2-3-5-14(12)22-9-11/h2-5,7,10-11,18H,6,8-9H2,1H3,(H,17,19)
• InChIKey: WIBXHDNNHSIYRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)sulfamoyl]-N-methylthiophene-2-carboxamide
• IUPAC Traditional name: 4-[(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)sulfamoyl]-N-methylthiophene-2-carboxamide
• Synonyms: 4-{[(3,4-dihydro-2H-chromen-3-ylmethyl)amino]sulfonyl}-N-methylthiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.269642
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5785447
• LogD (pH = 7.4): 1.5734541
• Log P: 1.5786101
• Molar Refractivity: 92.4496 cm^3
• Polarizability: 35.959827 Å^3
• Polar Surface Area: 84.5 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: 2.2
• LOG S: -3.75
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 4