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

• ChemBase ID: 224035
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)NC1CCCCC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NC1CCCCC1
• InChI: InChI=1S/C18H26N2O5S/c1-20-9-8-13-14(10-20)15(23-2)16-17(25-11-24-16)18(13)26(21,22)19-12-6-4-3-5-7-12/h12,19H,3-11H2,1-2H3
• InChIKey: FOAULNOCZBAQAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279945
• PubChem CID: 49652682

CALCULATED PROPERTIES

• Acid pKa: 9.744703
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5102649
• LogD (pH = 7.4): 2.0340714
• Log P: 2.0490706
• Molar Refractivity: 98.2092 cm^3
• Polarizability: 39.04625 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds