2-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide

C30H31F2N3O5S — CID 52914085

About 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide

2-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide (PubChem CID 52914085) has the molecular formula C30H31F2N3O5S and a molecular weight of 583.66 g/mol. Its IUPAC name is 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
• PubChem CID: 52914085
• Molecular Formula: C30H31F2N3O5S
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.20
• IUPAC Name: 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
• SMILES: COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4F)cc3F)ccnc2cc1OCCCN1CCCCC1
• InChI: InChI=1S/C30H31F2N3O5S/c1-38-28-19-22-25(20-29(28)39-17-7-16-35-14-5-2-6-15-35)33-13-12-26(22)40-27-11-10-21(18-24(27)32)34-41(36,37)30-9-4-3-8-23(30)31/h3-4,8-13,18-20,34H,2,5-7,14-17H2,1H3
• InChIKey: SRMSGIRVKICZNB-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	6.37
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-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide?

The IUPAC name of 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide (CID 52914085) is 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide.

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

The canonical SMILES for 2-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide is COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4F)cc3F)ccnc2cc1OCCCN1CCCCC1.

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

The InChIKey is SRMSGIRVKICZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N3O5S/c1-38-28-19-22-25(20-29(28)39-17-7-16-35-14-5-2-6-15-35)33-13-12-26(22)40-27-11-10-21(18-24(27)32)34-41(36,37)30-9-4-3-8-23(30)31/h3-4,8-13,18-20,34H,2,5-7,14-17H2,1H3.

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

2-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide has a molecular weight of 583.66 g/mol, XLogP of 6.37, 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-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 52914085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).