N-[4-fluoro-3-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethoxy)benzenesulfonamide

C32H33F4N3O6S — CID 67074121

About N-[4-fluoro-3-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethoxy)benzenesulfonamide

N-[4-fluoro-3-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 67074121) has the molecular formula C32H33F4N3O6S and a molecular weight of 663.69 g/mol. Its IUPAC name is N-[4-fluoro-3-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-fluoro-3-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethoxy)benzenesulfonamide
• PubChem CID: 67074121
• Molecular Formula: C32H33F4N3O6S
• Molecular Weight: 663.69 g/mol
• Exact Mass: 663.20
• IUPAC Name: N-[4-fluoro-3-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethoxy)benzenesulfonamide
• SMILES: COc1cc2c(Oc3cc(NS(=O)(=O)c4ccccc4OC(F)(F)F)ccc3F)ccnc2cc1OCCCN1CCC(C)CC1
• InChI: InChI=1S/C32H33F4N3O6S/c1-21-11-15-39(16-12-21)14-5-17-43-30-20-25-23(19-29(30)42-2)26(10-13-37-25)44-28-18-22(8-9-24(28)33)38-46(40,41)31-7-4-3-6-27(31)45-32(34,35)36/h3-4,6-10,13,18-21,38H,5,11-12,14-17H2,1-2H3
• InChIKey: SLKVXVWPFNOUPB-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.69
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethoxy)benzenesulfonamide?

The IUPAC name of N-[4-fluoro-3-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 67074121) is N-[4-fluoro-3-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethoxy)benzenesulfonamide.

What is the SMILES notation for N-[4-fluoro-3-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethoxy)benzenesulfonamide?

The canonical SMILES for N-[4-fluoro-3-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethoxy)benzenesulfonamide is COc1cc2c(Oc3cc(NS(=O)(=O)c4ccccc4OC(F)(F)F)ccc3F)ccnc2cc1OCCCN1CCC(C)CC1.

What is the InChIKey of N-[4-fluoro-3-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethoxy)benzenesulfonamide?

The InChIKey is SLKVXVWPFNOUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F4N3O6S/c1-21-11-15-39(16-12-21)14-5-17-43-30-20-25-23(19-29(30)42-2)26(10-13-37-25)44-28-18-22(8-9-24(28)33)38-46(40,41)31-7-4-3-6-27(31)45-32(34,35)36/h3-4,6-10,13,18-21,38H,5,11-12,14-17H2,1-2H3.

What are the key properties of N-[4-fluoro-3-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethoxy)benzenesulfonamide?

N-[4-fluoro-3-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 663.69 g/mol, XLogP of 7.38, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-3-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 67074121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).