1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide

C26H30Cl2N4O4S — CID 133163531

About 1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide

1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide (PubChem CID 133163531) has the molecular formula C26H30Cl2N4O4S and a molecular weight of 565.52 g/mol. Its IUPAC name is 1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide
• PubChem CID: 133163531
• Molecular Formula: C26H30Cl2N4O4S
• Molecular Weight: 565.52 g/mol
• Exact Mass: 564.14
• IUPAC Name: 1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide
• SMILES: CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCCNc3ccnc4cc(Cl)ccc34)C2)cc1Cl
• InChI: InChI=1S/C26H30Cl2N4O4S/c1-2-36-25-9-7-20(16-22(25)28)37(34,35)32-14-3-5-18(17-32)26(33)31-12-4-11-29-23-10-13-30-24-15-19(27)6-8-21(23)24/h6-10,13,15-16,18H,2-5,11-12,14,17H2,1H3,(H,29,30)(H,31,33)
• InChIKey: HEBALJNABSUTJE-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.52
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide?

The IUPAC name of 1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide (CID 133163531) is 1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide?

The canonical SMILES for 1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide is CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCCNc3ccnc4cc(Cl)ccc34)C2)cc1Cl.

What is the InChIKey of 1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide?

The InChIKey is HEBALJNABSUTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O4S/c1-2-36-25-9-7-20(16-22(25)28)37(34,35)32-14-3-5-18(17-32)26(33)31-12-4-11-29-23-10-13-30-24-15-19(27)6-8-21(23)24/h6-10,13,15-16,18H,2-5,11-12,14,17H2,1H3,(H,29,30)(H,31,33).

What are the key properties of 1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide?

1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide has a molecular weight of 565.52 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 133163531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).