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

C34H38F3N3O5S — CID 143878386

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

2-(1,1-difluoropropyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide (PubChem CID 143878386) has the molecular formula C34H38F3N3O5S and a molecular weight of 657.76 g/mol. Its IUPAC name is 2-(1,1-difluoropropyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-(1,1-difluoropropyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
• PubChem CID: 143878386
• Molecular Formula: C34H38F3N3O5S
• Molecular Weight: 657.76 g/mol
• Exact Mass: 657.25
• IUPAC Name: 2-(1,1-difluoropropyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
• SMILES: CCC(F)(F)c1ccccc1S(=O)(=O)Nc1ccc(Oc2ccnc3cc(OCCCN4CCCC(C)C4)c(OC)cc23)c(F)c1
• InChI: InChI=1S/C34H38F3N3O5S/c1-4-34(36,37)26-10-5-6-11-33(26)46(41,42)39-24-12-13-30(27(35)19-24)45-29-14-15-38-28-21-32(31(43-3)20-25(28)29)44-18-8-17-40-16-7-9-23(2)22-40/h5-6,10-15,19-21,23,39H,4,7-9,16-18,22H2,1-3H3
• InChIKey: OIMPSWWYUZFRKS-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.76
LogP ≤ 5	7.98
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-(1,1-difluoropropyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide?

The IUPAC name of 2-(1,1-difluoropropyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide (CID 143878386) is 2-(1,1-difluoropropyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide.

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

The canonical SMILES for 2-(1,1-difluoropropyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide is CCC(F)(F)c1ccccc1S(=O)(=O)Nc1ccc(Oc2ccnc3cc(OCCCN4CCCC(C)C4)c(OC)cc23)c(F)c1.

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

The InChIKey is OIMPSWWYUZFRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N3O5S/c1-4-34(36,37)26-10-5-6-11-33(26)46(41,42)39-24-12-13-30(27(35)19-24)45-29-14-15-38-28-21-32(31(43-3)20-25(28)29)44-18-8-17-40-16-7-9-23(2)22-40/h5-6,10-15,19-21,23,39H,4,7-9,16-18,22H2,1-3H3.

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

2-(1,1-difluoropropyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide has a molecular weight of 657.76 g/mol, XLogP of 7.98, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-difluoropropyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 143878386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).