N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide

C30H33ClN4O5S — CID 100791462

About N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide

N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide (PubChem CID 100791462) has the molecular formula C30H33ClN4O5S and a molecular weight of 597.14 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
• PubChem CID: 100791462
• Molecular Formula: C30H33ClN4O5S
• Molecular Weight: 597.14 g/mol
• Exact Mass: 596.19
• IUPAC Name: N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1OC
• InChI: InChI=1S/C30H33ClN4O5S/c1-39-28-12-10-24(20-29(28)40-2)41(37,38)35(18-14-22-7-4-3-5-8-22)21-30(36)34-16-6-15-32-26-13-17-33-27-19-23(31)9-11-25(26)27/h3-5,7-13,17,19-20H,6,14-16,18,21H2,1-2H3,(H,32,33)(H,34,36)
• InChIKey: XYRYAGOWVYKLDO-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.14
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?

The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide (CID 100791462) is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide.

What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?

The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide is COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1OC.

What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?

The InChIKey is XYRYAGOWVYKLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O5S/c1-39-28-12-10-24(20-29(28)40-2)41(37,38)35(18-14-22-7-4-3-5-8-22)21-30(36)34-16-6-15-32-26-13-17-33-27-19-23(31)9-11-25(26)27/h3-5,7-13,17,19-20H,6,14-16,18,21H2,1-2H3,(H,32,33)(H,34,36).

What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?

N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide has a molecular weight of 597.14 g/mol, XLogP of 4.76, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide is sourced from PubChem (CID 100791462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).