2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide

C32H35F2N3O5S — CID 67071565

About 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide

2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide (PubChem CID 67071565) has the molecular formula C32H35F2N3O5S and a molecular weight of 611.71 g/mol. Its IUPAC name is 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide
• PubChem CID: 67071565
• Molecular Formula: C32H35F2N3O5S
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.23
• IUPAC Name: 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide
• SMILES: COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4F)cc3F)ccnc2cc1OCCCN1CCCC(C)C1
• InChI: InChI=1S/C32H35F2N3O5S/c1-21-7-9-25(33)32(16-21)43(38,39)36-23-8-10-29(26(34)17-23)42-28-11-12-35-27-19-31(30(40-3)18-24(27)28)41-15-5-14-37-13-4-6-22(2)20-37/h7-12,16-19,22,36H,4-6,13-15,20H2,1-3H3
• InChIKey: FVLSBRUTWHTJHJ-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide?

The IUPAC name of 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide (CID 67071565) is 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide.

What is the SMILES notation for 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide?

The canonical SMILES for 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide is COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4F)cc3F)ccnc2cc1OCCCN1CCCC(C)C1.

What is the InChIKey of 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide?

The InChIKey is FVLSBRUTWHTJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N3O5S/c1-21-7-9-25(33)32(16-21)43(38,39)36-23-8-10-29(26(34)17-23)42-28-11-12-35-27-19-31(30(40-3)18-24(27)28)41-15-5-14-37-13-4-6-22(2)20-37/h7-12,16-19,22,36H,4-6,13-15,20H2,1-3H3.

What are the key properties of 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide?

2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide has a molecular weight of 611.71 g/mol, XLogP of 6.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide is sourced from PubChem (CID 67071565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).