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

• ChemBase ID: 224001
• Molecular Formular: C16H24N2O6S
• Molecular Mass: 372.43656
• Monoisotopic Mass: 372.1355075
• SMILES: c1(S(=O)(=O)NCCCOC)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COCCCNS(=O)(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C16H24N2O6S/c1-18-7-5-11-12(9-18)13(22-3)14-15(24-10-23-14)16(11)25(19,20)17-6-4-8-21-2/h17H,4-10H2,1-3H3
• InChIKey: CGZGDOOSUDNZGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279911
• PubChem CID: 49652655

CALCULATED PROPERTIES

• Acid pKa: 9.754632
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.27622813
• LogD (pH = 7.4): 0.24781592
• Log P: 0.26278436
• Molar Refractivity: 93.1039 cm^3
• Polarizability: 36.831825 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