2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[3-(4-methylpiperazin-1-yl)cyclopentyl]methyl]acetamide

C26H44N4O5S — CID 58529221

About 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[3-(4-methylpiperazin-1-yl)cyclopentyl]methyl]acetamide

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[3-(4-methylpiperazin-1-yl)cyclopentyl]methyl]acetamide (PubChem CID 58529221) has the molecular formula C26H44N4O5S and a molecular weight of 524.73 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[3-(4-methylpiperazin-1-yl)cyclopentyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[3-(4-methylpiperazin-1-yl)cyclopentyl]methyl]acetamide
• PubChem CID: 58529221
• Molecular Formula: C26H44N4O5S
• Molecular Weight: 524.73 g/mol
• Exact Mass: 524.30
• IUPAC Name: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[3-(4-methylpiperazin-1-yl)cyclopentyl]methyl]acetamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)CC2CCC(N3CCN(C)CC3)C2)c(C)c1
• InChI: InChI=1S/C26H44N4O5S/c1-20-15-24(34-6)16-21(2)26(20)36(32,33)29(5)13-14-35-19-25(31)28(4)18-22-7-8-23(17-22)30-11-9-27(3)10-12-30/h15-16,22-23H,7-14,17-19H2,1-6H3
• InChIKey: LNHCVXHBDSJWMO-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 82.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.73
LogP ≤ 5	1.82
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 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[3-(4-methylpiperazin-1-yl)cyclopentyl]methyl]acetamide?

The IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[3-(4-methylpiperazin-1-yl)cyclopentyl]methyl]acetamide (CID 58529221) is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[3-(4-methylpiperazin-1-yl)cyclopentyl]methyl]acetamide.

What is the SMILES notation for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[3-(4-methylpiperazin-1-yl)cyclopentyl]methyl]acetamide?

The canonical SMILES for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[3-(4-methylpiperazin-1-yl)cyclopentyl]methyl]acetamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)CC2CCC(N3CCN(C)CC3)C2)c(C)c1.

What is the InChIKey of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[3-(4-methylpiperazin-1-yl)cyclopentyl]methyl]acetamide?

The InChIKey is LNHCVXHBDSJWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N4O5S/c1-20-15-24(34-6)16-21(2)26(20)36(32,33)29(5)13-14-35-19-25(31)28(4)18-22-7-8-23(17-22)30-11-9-27(3)10-12-30/h15-16,22-23H,7-14,17-19H2,1-6H3.

What are the key properties of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[3-(4-methylpiperazin-1-yl)cyclopentyl]methyl]acetamide?

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[3-(4-methylpiperazin-1-yl)cyclopentyl]methyl]acetamide has a molecular weight of 524.73 g/mol, XLogP of 1.82, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[3-(4-methylpiperazin-1-yl)cyclopentyl]methyl]acetamide is sourced from PubChem (CID 58529221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).