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

C58H96N8O10S2 — CID 160540126

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

N-[(1R,3S)-3-(4-cyclopentylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;N-[3-(4-cyclopentylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide (PubChem CID 160540126) has the molecular formula C58H96N8O10S2 and a molecular weight of 1129.59 g/mol. Its IUPAC name is N-[(1R,3S)-3-(4-cyclopentylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;N-[3-(4-cyclopentylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-(4-cyclopentylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;N-[3-(4-cyclopentylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
• PubChem CID: 160540126
• Molecular Formula: C58H96N8O10S2
• Molecular Weight: 1129.59 g/mol
• Exact Mass: 1128.67
• IUPAC Name: N-[(1R,3S)-3-(4-cyclopentylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;N-[3-(4-cyclopentylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)C2CCC(N3CCN(C4CCCC4)CC3)C2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)[C@@H]2CC[C@H](N3CCN(C4CCCC4)CC3)C2)c(C)c1
• InChI: InChI=1S/2C29H48N4O5S/c2*1-22-18-27(37-5)19-23(2)29(22)39(35,36)30(3)16-17-38-21-28(34)31(4)25-10-11-26(20-25)33-14-12-32(13-15-33)24-8-6-7-9-24/h2*18-19,24-26H,6-17,20-21H2,1-5H3/t25-,26+;/m1./s1
• InChIKey: QWRDYSQAWZGFIC-QGLFPKSOSA-N
• XLogP: 5.78
• TPSA: 165.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.59
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-cyclopentylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;N-[3-(4-cyclopentylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?

The IUPAC name of N-[(1R,3S)-3-(4-cyclopentylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;N-[3-(4-cyclopentylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide (CID 160540126) is N-[(1R,3S)-3-(4-cyclopentylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;N-[3-(4-cyclopentylpiperazin-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-cyclopentylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;N-[3-(4-cyclopentylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?

The canonical SMILES for N-[(1R,3S)-3-(4-cyclopentylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;N-[3-(4-cyclopentylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)C2CCC(N3CCN(C4CCCC4)CC3)C2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)[C@@H]2CC[C@H](N3CCN(C4CCCC4)CC3)C2)c(C)c1.

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

The InChIKey is QWRDYSQAWZGFIC-QGLFPKSOSA-N. The full InChI is InChI=1S/2C29H48N4O5S/c2*1-22-18-27(37-5)19-23(2)29(22)39(35,36)30(3)16-17-38-21-28(34)31(4)25-10-11-26(20-25)33-14-12-32(13-15-33)24-8-6-7-9-24/h2*18-19,24-26H,6-17,20-21H2,1-5H3/t25-,26+;/m1./s1.

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

N-[(1R,3S)-3-(4-cyclopentylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;N-[3-(4-cyclopentylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide has a molecular weight of 1129.59 g/mol, XLogP of 5.78, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-(4-cyclopentylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;N-[3-(4-cyclopentylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide is sourced from PubChem (CID 160540126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).