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

• ChemBase ID: 223566
• Molecular Formular: C21H26N2O6S
• Molecular Mass: 434.50594
• Monoisotopic Mass: 434.15115756
• SMILES: c1(S(=O)(=O)NCCc2ccc(cc2)OC)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1ccc(cc1)CCNS(=O)(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C21H26N2O6S/c1-23-11-9-16-17(12-23)18(27-3)19-20(29-13-28-19)21(16)30(24,25)22-10-8-14-4-6-15(26-2)7-5-14/h4-7,22H,8-13H2,1-3H3
• InChIKey: TVSHLWNALACLIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279476
• PubChem CID: 49652323

CALCULATED PROPERTIES

• Acid pKa: 9.753865
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.566264
• LogD (pH = 7.4): 2.0902922
• Log P: 2.1052632
• Molar Refractivity: 113.0258 cm^3
• Polarizability: 44.509823 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds