N-[3-(4-ethylpiperazin-1-yl)cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide

C27H46N4O5S — CID 58236026

About N-[3-(4-ethylpiperazin-1-yl)cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide

N-[3-(4-ethylpiperazin-1-yl)cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide (PubChem CID 58236026) has the molecular formula C27H46N4O5S and a molecular weight of 538.76 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[3-(4-ethylpiperazin-1-yl)cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
• PubChem CID: 58236026
• Molecular Formula: C27H46N4O5S
• Molecular Weight: 538.76 g/mol
• Exact Mass: 538.32
• IUPAC Name: N-[3-(4-ethylpiperazin-1-yl)cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
• SMILES: CCN1CCN(C2CCCC(N(C)C(=O)COCCN(C)S(=O)(=O)c3c(C)cc(OC)cc3C)C2)CC1
• InChI: InChI=1S/C27H46N4O5S/c1-7-30-11-13-31(14-12-30)24-10-8-9-23(19-24)29(5)26(32)20-36-16-15-28(4)37(33,34)27-21(2)17-25(35-6)18-22(27)3/h17-18,23-24H,7-16,19-20H2,1-6H3
• InChIKey: GCKDCZGQRNCZBC-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 82.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.76
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	0
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-(4-ethylpiperazin-1-yl)cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?

The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide (CID 58236026) is N-[3-(4-ethylpiperazin-1-yl)cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide.

What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?

The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide is CCN1CCN(C2CCCC(N(C)C(=O)COCCN(C)S(=O)(=O)c3c(C)cc(OC)cc3C)C2)CC1.

What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?

The InChIKey is GCKDCZGQRNCZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N4O5S/c1-7-30-11-13-31(14-12-30)24-10-8-9-23(19-24)29(5)26(32)20-36-16-15-28(4)37(33,34)27-21(2)17-25(35-6)18-22(27)3/h17-18,23-24H,7-16,19-20H2,1-6H3.

What are the key properties of N-[3-(4-ethylpiperazin-1-yl)cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?

N-[3-(4-ethylpiperazin-1-yl)cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide has a molecular weight of 538.76 g/mol, XLogP of 2.36, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-ethylpiperazin-1-yl)cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide is sourced from PubChem (CID 58236026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).