2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}ethane-1-sulfonamide

• ChemBase ID: 222693
• Molecular Formular: C22H23N3O7S
• Molecular Mass: 473.49892
• Monoisotopic Mass: 473.12567109
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCS(=O)(=O)Nc1c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NS(=O)(=O)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C22H23N3O7S/c1-24-8-7-13-16(11-24)18(30-2)20-19(31-12-32-20)17(13)23-33(28,29)10-9-25-21(26)14-5-3-4-6-15(14)22(25)27/h3-6,23H,7-12H2,1-2H3
• InChIKey: AMKMPWULCLKDOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}ethane-1-sulfonamide
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)-N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}ethanesulfonamide

Database IDs

• PubChem SID: 164278603
• PubChem CID: 39378395

CALCULATED PROPERTIES

• Acid pKa: 7.4006658
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.24565046
• LogD (pH = 7.4): 0.3932031
• Log P: 0.47345373
• Molar Refractivity: 119.1899 cm^3
• Polarizability: 45.917313 Å^3
• Polar Surface Area: 114.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds