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

• ChemBase ID: 223897
• Molecular Formular: C22H28N2O7S
• Molecular Mass: 464.53192
• Monoisotopic Mass: 464.16172225
• SMILES: c1(S(=O)(=O)NCCc2cc(c(cc2)OC)OC)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1cc(CCNS(=O)(=O)c2c3CCN(Cc3c(c3c2OCO3)OC)C)ccc1OC
• InChI: InChI=1S/C22H28N2O7S/c1-24-10-8-15-16(12-24)19(29-4)20-21(31-13-30-20)22(15)32(25,26)23-9-7-14-5-6-17(27-2)18(11-14)28-3/h5-6,11,23H,7-10,12-13H2,1-4H3
• InChIKey: WLCYKAPRXGUVNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279807
• PubChem CID: 49652578

CALCULATED PROPERTIES

• Acid pKa: 9.753864
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.4085927
• LogD (pH = 7.4): 1.932621
• Log P: 1.9475919
• Molar Refractivity: 119.489 cm^3
• Polarizability: 47.052483 Å^3
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds