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

C29H48N4O5S — CID 25193097

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

N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide (PubChem CID 25193097) has the molecular formula C29H48N4O5S and a molecular weight of 564.79 g/mol. Its IUPAC name is N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
• PubChem CID: 25193097
• Molecular Formula: C29H48N4O5S
• Molecular Weight: 564.79 g/mol
• Exact Mass: 564.33
• IUPAC Name: N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-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(CC4CC4)CC3)CC2)c(C)c1
• InChI: InChI=1S/C29H48N4O5S/c1-22-18-27(37-5)19-23(2)29(22)39(35,36)30(3)16-17-38-21-28(34)31(4)25-8-10-26(11-9-25)33-14-12-32(13-15-33)20-24-6-7-24/h18-19,24-26H,6-17,20-21H2,1-5H3
• InChIKey: KUPLUVPVLPLSGP-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 82.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.79
LogP ≤ 5	2.75
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-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?

The IUPAC name of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide (CID 25193097) is N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide.

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

The canonical SMILES for N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-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(CC4CC4)CC3)CC2)c(C)c1.

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

The InChIKey is KUPLUVPVLPLSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4O5S/c1-22-18-27(37-5)19-23(2)29(22)39(35,36)30(3)16-17-38-21-28(34)31(4)25-8-10-26(11-9-25)33-14-12-32(13-15-33)20-24-6-7-24/h18-19,24-26H,6-17,20-21H2,1-5H3.

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

N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide has a molecular weight of 564.79 g/mol, XLogP of 2.75, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide is sourced from PubChem (CID 25193097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).