N,N-dimethyl-2-{N-methyl4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamido}acetamide

• ChemBase ID: 223780
• Molecular Formular: C17H25N3O6S
• Molecular Mass: 399.4619
• Monoisotopic Mass: 399.14640654
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N(CC(=O)N(C)C)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N(CC(=O)N(C)C)C
• InChI: InChI=1S/C17H25N3O6S/c1-18(2)13(21)9-20(4)27(22,23)17-11-6-7-19(3)8-12(11)14(24-5)15-16(17)26-10-25-15/h6-10H2,1-5H3
• InChIKey: NBULIVOJCSCCAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-{N-methyl4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamido}acetamide
• IUPAC Traditional name: N,N-dimethyl-2-{N-methyl4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamido}acetamide

Database IDs

• PubChem SID: 164279690
• PubChem CID: 49652485

CALCULATED PROPERTIES

• Acid pKa: 17.14792
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.945369
• LogD (pH = 7.4): -0.4213092
• Log P: -0.40813097
• Molar Refractivity: 99.7919 cm^3
• Polarizability: 39.210045 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds