4-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}sulfonyl)thiomorpholine

• ChemBase ID: 224076
• Molecular Formular: C16H22N2O5S2
• Molecular Mass: 386.48628
• Monoisotopic Mass: 386.09701381
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCSCC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCSCC1
• InChI: InChI=1S/C16H22N2O5S2/c1-17-4-3-11-12(9-17)13(21-2)14-15(23-10-22-14)16(11)25(19,20)18-5-7-24-8-6-18/h3-10H2,1-2H3
• InChIKey: VFLWLTDPDJWMHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}sulfonyl)thiomorpholine
• IUPAC Traditional name: 4-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-ylsulfonyl}thiomorpholine

Database IDs

• PubChem SID: 164279986
• PubChem CID: 49652712

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.29717156
• LogD (pH = 7.4): 0.82144725
• Log P: 0.83463496
• Molar Refractivity: 97.4518 cm^3
• Polarizability: 38.450912 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds