4-methoxy-6-methyl-N-(2-phenylethyl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide

• ChemBase ID: 224049
• Molecular Formular: C20H24N2O5S
• Molecular Mass: 404.47996
• Monoisotopic Mass: 404.14059288
• SMILES: c1(S(=O)(=O)NCCc2ccccc2)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NCCc1ccccc1
• InChI: InChI=1S/C20H24N2O5S/c1-22-11-9-15-16(12-22)17(25-2)18-19(27-13-26-18)20(15)28(23,24)21-10-8-14-6-4-3-5-7-14/h3-7,21H,8-13H2,1-2H3
• InChIKey: PMIIDIFVONDBAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-methyl-N-(2-phenylethyl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide
• IUPAC Traditional name: 4-methoxy-6-methyl-N-(2-phenylethyl)-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide

Database IDs

• PubChem SID: 164279959
• PubChem CID: 49652695

CALCULATED PROPERTIES

• Acid pKa: 9.753865
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7239352
• LogD (pH = 7.4): 2.2479637
• Log P: 2.2629344
• Molar Refractivity: 106.5626 cm^3
• Polarizability: 41.972557 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds