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

• ChemBase ID: 223582
• Molecular Formular: C15H20N2O5S
• Molecular Mass: 340.3947
• Monoisotopic Mass: 340.10929275
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)NC1CC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C15H20N2O5S/c1-17-6-5-10-11(7-17)12(20-2)13-14(22-8-21-13)15(10)23(18,19)16-9-3-4-9/h9,16H,3-8H2,1-2H3
• InChIKey: NKISCSKAQKTCBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279492
• PubChem CID: 49652338

CALCULATED PROPERTIES

• Acid pKa: 9.744698
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.17655899
• LogD (pH = 7.4): 0.7003654
• Log P: 0.71536463
• Molar Refractivity: 84.4062 cm^3
• Polarizability: 33.555424 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds