2,5-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide

C30H31Cl3N4O5S — CID 67074579

About 2,5-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide

2,5-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide (PubChem CID 67074579) has the molecular formula C30H31Cl3N4O5S and a molecular weight of 666.03 g/mol. Its IUPAC name is 2,5-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
• PubChem CID: 67074579
• Molecular Formula: C30H31Cl3N4O5S
• Molecular Weight: 666.03 g/mol
• Exact Mass: 664.11
• IUPAC Name: 2,5-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
• SMILES: COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3Cl)ccnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C30H31Cl3N4O5S/c1-36-11-13-37(14-12-36)10-3-15-41-29-19-25-22(18-28(29)40-2)26(8-9-34-25)42-27-7-5-21(17-24(27)33)35-43(38,39)30-16-20(31)4-6-23(30)32/h4-9,16-19,35H,3,10-15H2,1-2H3
• InChIKey: MUZCUITVDCBFDE-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.03
LogP ≤ 5	6.81
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 2,5-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide?

The IUPAC name of 2,5-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide (CID 67074579) is 2,5-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide.

What is the SMILES notation for 2,5-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide?

The canonical SMILES for 2,5-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide is COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3Cl)ccnc2cc1OCCCN1CCN(C)CC1.

What is the InChIKey of 2,5-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide?

The InChIKey is MUZCUITVDCBFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl3N4O5S/c1-36-11-13-37(14-12-36)10-3-15-41-29-19-25-22(18-28(29)40-2)26(8-9-34-25)42-27-7-5-21(17-24(27)33)35-43(38,39)30-16-20(31)4-6-23(30)32/h4-9,16-19,35H,3,10-15H2,1-2H3.

What are the key properties of 2,5-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide?

2,5-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide has a molecular weight of 666.03 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 67074579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).