2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide

C29H31ClN4O4S — CID 100797360

About 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide

2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide (PubChem CID 100797360) has the molecular formula C29H31ClN4O4S and a molecular weight of 567.11 g/mol. Its IUPAC name is 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
• PubChem CID: 100797360
• Molecular Formula: C29H31ClN4O4S
• Molecular Weight: 567.11 g/mol
• Exact Mass: 566.18
• IUPAC Name: 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
• SMILES: CCOc1ccc(S(=O)(=O)N(CC(=O)NCCNc2ccnc3cc(Cl)ccc23)Cc2ccccc2)cc1C
• InChI: InChI=1S/C29H31ClN4O4S/c1-3-38-28-12-10-24(17-21(28)2)39(36,37)34(19-22-7-5-4-6-8-22)20-29(35)33-16-15-32-26-13-14-31-27-18-23(30)9-11-25(26)27/h4-14,17-18H,3,15-16,19-20H2,1-2H3,(H,31,32)(H,33,35)
• InChIKey: ZPNQEAVXKVCMOC-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.11
LogP ≤ 5	5.01
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 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide?

The IUPAC name of 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide (CID 100797360) is 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide.

What is the SMILES notation for 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide?

The canonical SMILES for 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)NCCNc2ccnc3cc(Cl)ccc23)Cc2ccccc2)cc1C.

What is the InChIKey of 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide?

The InChIKey is ZPNQEAVXKVCMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O4S/c1-3-38-28-12-10-24(17-21(28)2)39(36,37)34(19-22-7-5-4-6-8-22)20-29(35)33-16-15-32-26-13-14-31-27-18-23(30)9-11-25(26)27/h4-14,17-18H,3,15-16,19-20H2,1-2H3,(H,31,32)(H,33,35).

What are the key properties of 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide?

2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide has a molecular weight of 567.11 g/mol, XLogP of 5.01, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide is sourced from PubChem (CID 100797360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).