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

• ChemBase ID: 223435
• Molecular Formular: C22H26FN3O5S
• Molecular Mass: 463.5223432
• Monoisotopic Mass: 463.15772017
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O5S/c1-24-8-7-17-18(13-24)19(29-2)20-21(31-14-30-20)22(17)32(27,28)26-11-9-25(10-12-26)16-5-3-15(23)4-6-16/h3-6H,7-14H2,1-2H3
• InChIKey: FHLYMVHNUIRYIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279345
• PubChem CID: 49652224

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.816899
• LogD (pH = 7.4): 2.341231
• Log P: 2.3544178
• Molar Refractivity: 118.8567 cm^3
• Polarizability: 45.799603 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds