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

C30H34N4O6S — CID 70938682

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

2-hydroxy-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide (PubChem CID 70938682) has the molecular formula C30H34N4O6S and a molecular weight of 578.69 g/mol. Its IUPAC name is 2-hydroxy-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
• PubChem CID: 70938682
• Molecular Formula: C30H34N4O6S
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.22
• IUPAC Name: 2-hydroxy-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
• SMILES: COc1cc2c(Oc3cccc(NS(=O)(=O)c4ccccc4O)c3)ccnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C30H34N4O6S/c1-33-14-16-34(17-15-33)13-6-18-39-29-21-25-24(20-28(29)38-2)27(11-12-31-25)40-23-8-5-7-22(19-23)32-41(36,37)30-10-4-3-9-26(30)35/h3-5,7-12,19-21,32,35H,6,13-18H2,1-2H3
• InChIKey: NTCJCFOTFJKQRB-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 113.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-hydroxy-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide (CID 70938682) is 2-hydroxy-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide.

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

The canonical SMILES for 2-hydroxy-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide is COc1cc2c(Oc3cccc(NS(=O)(=O)c4ccccc4O)c3)ccnc2cc1OCCCN1CCN(C)CC1.

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

The InChIKey is NTCJCFOTFJKQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O6S/c1-33-14-16-34(17-15-33)13-6-18-39-29-21-25-24(20-28(29)38-2)27(11-12-31-25)40-23-8-5-7-22(19-23)32-41(36,37)30-10-4-3-9-26(30)35/h3-5,7-12,19-21,32,35H,6,13-18H2,1-2H3.

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

2-hydroxy-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide has a molecular weight of 578.69 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 70938682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).