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

C26H44N4O5S — CID 42602692

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

N-[(1R,3S)-3-(4-ethylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide (PubChem CID 42602692) has the molecular formula C26H44N4O5S and a molecular weight of 524.73 g/mol. Its IUPAC name is N-[(1R,3S)-3-(4-ethylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-(4-ethylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
• PubChem CID: 42602692
• Molecular Formula: C26H44N4O5S
• Molecular Weight: 524.73 g/mol
• Exact Mass: 524.30
• IUPAC Name: N-[(1R,3S)-3-(4-ethylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
• SMILES: CCN1CCN([C@H]2CC[C@@H](N(C)C(=O)COCCN(C)S(=O)(=O)c3c(C)cc(OC)cc3C)C2)CC1
• InChI: InChI=1S/C26H44N4O5S/c1-7-29-10-12-30(13-11-29)23-9-8-22(18-23)28(5)25(31)19-35-15-14-27(4)36(32,33)26-20(2)16-24(34-6)17-21(26)3/h16-17,22-23H,7-15,18-19H2,1-6H3/t22-,23+/m1/s1
• InChIKey: DHWLXPWOZZWQHV-PKTZIBPZSA-N
• XLogP: 1.97
• 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	1.97
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-[(1R,3S)-3-(4-ethylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?

The IUPAC name of N-[(1R,3S)-3-(4-ethylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide (CID 42602692) is N-[(1R,3S)-3-(4-ethylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide.

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

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

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

The InChIKey is DHWLXPWOZZWQHV-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H44N4O5S/c1-7-29-10-12-30(13-11-29)23-9-8-22(18-23)28(5)25(31)19-35-15-14-27(4)36(32,33)26-20(2)16-24(34-6)17-21(26)3/h16-17,22-23H,7-15,18-19H2,1-6H3/t22-,23+/m1/s1.

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

N-[(1R,3S)-3-(4-ethylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide has a molecular weight of 524.73 g/mol, XLogP of 1.97, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-(4-ethylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide is sourced from PubChem (CID 42602692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).