2,6-difluoro-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide

C30H32F2N4O5S — CID 67073859

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

2,6-difluoro-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide (PubChem CID 67073859) has the molecular formula C30H32F2N4O5S and a molecular weight of 598.67 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
• PubChem CID: 67073859
• Molecular Formula: C30H32F2N4O5S
• Molecular Weight: 598.67 g/mol
• Exact Mass: 598.21
• IUPAC Name: 2,6-difluoro-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
• SMILES: COc1cc2c(Oc3cccc(NS(=O)(=O)c4c(F)cccc4F)c3)ccnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C30H32F2N4O5S/c1-35-13-15-36(16-14-35)12-5-17-40-29-20-26-23(19-28(29)39-2)27(10-11-33-26)41-22-7-3-6-21(18-22)34-42(37,38)30-24(31)8-4-9-25(30)32/h3-4,6-11,18-20,34H,5,12-17H2,1-2H3
• InChIKey: SHRYSZCAUTVPGM-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.67
LogP ≤ 5	5.13
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 2,6-difluoro-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide?

The IUPAC name of 2,6-difluoro-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide (CID 67073859) is 2,6-difluoro-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide.

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

The canonical SMILES for 2,6-difluoro-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide is COc1cc2c(Oc3cccc(NS(=O)(=O)c4c(F)cccc4F)c3)ccnc2cc1OCCCN1CCN(C)CC1.

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

The InChIKey is SHRYSZCAUTVPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O5S/c1-35-13-15-36(16-14-35)12-5-17-40-29-20-26-23(19-28(29)39-2)27(10-11-33-26)41-22-7-3-6-21(18-22)34-42(37,38)30-24(31)8-4-9-25(30)32/h3-4,6-11,18-20,34H,5,12-17H2,1-2H3.

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

2,6-difluoro-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide has a molecular weight of 598.67 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 67073859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).