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

• ChemBase ID: 223839
• Molecular Formular: C17H24N2O6S
• Molecular Mass: 384.44726
• Monoisotopic Mass: 384.1355075
• SMILES: c1(S(=O)(=O)NCC2OCCC2)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C17H24N2O6S/c1-19-6-5-12-13(9-19)14(22-2)15-16(25-10-24-15)17(12)26(20,21)18-8-11-4-3-7-23-11/h11,18H,3-10H2,1-2H3
• InChIKey: DUERFPYWKHMYQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279749
• PubChem CID: 49652531

CALCULATED PROPERTIES

• Acid pKa: 9.746802
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.1295109
• LogD (pH = 7.4): 0.6533953
• Log P: 0.66838914
• Molar Refractivity: 95.4497 cm^3
• Polarizability: 37.948097 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds