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

• ChemBase ID: 223890
• Molecular Formular: C16H25N3O5S
• Molecular Mass: 371.4518
• Monoisotopic Mass: 371.15149192
• SMILES: c1(S(=O)(=O)NCCN(C)C)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NCCN(C)C
• InChI: InChI=1S/C16H25N3O5S/c1-18(2)8-6-17-25(20,21)16-11-5-7-19(3)9-12(11)13(22-4)14-15(16)24-10-23-14/h17H,5-10H2,1-4H3
• InChIKey: PKNJNUDHPLLNJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279800
• PubChem CID: 49652572

CALCULATED PROPERTIES

• Acid pKa: 9.753442
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.263691
• LogD (pH = 7.4): -0.10177527
• Log P: 0.26844466
• Molar Refractivity: 95.2141 cm^3
• Polarizability: 37.627937 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds