N-[4-[2-[cyclopropyl(methyl)amino]ethyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide

C27H45N3O5S — CID 25191698

About N-[4-[2-[cyclopropyl(methyl)amino]ethyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide

N-[4-[2-[cyclopropyl(methyl)amino]ethyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide (PubChem CID 25191698) has the molecular formula C27H45N3O5S and a molecular weight of 523.74 g/mol. Its IUPAC name is N-[4-[2-[cyclopropyl(methyl)amino]ethyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[4-[2-[cyclopropyl(methyl)amino]ethyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
• PubChem CID: 25191698
• Molecular Formula: C27H45N3O5S
• Molecular Weight: 523.74 g/mol
• Exact Mass: 523.31
• IUPAC Name: N-[4-[2-[cyclopropyl(methyl)amino]ethyl]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(CCN(C)C3CC3)CC2)c(C)c1
• InChI: InChI=1S/C27H45N3O5S/c1-20-17-25(34-6)18-21(2)27(20)36(32,33)29(4)15-16-35-19-26(31)30(5)24-9-7-22(8-10-24)13-14-28(3)23-11-12-23/h17-18,22-24H,7-16,19H2,1-6H3
• InChIKey: WPHVABXLBSPKAC-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.74
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[cyclopropyl(methyl)amino]ethyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?

The IUPAC name of N-[4-[2-[cyclopropyl(methyl)amino]ethyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide (CID 25191698) is N-[4-[2-[cyclopropyl(methyl)amino]ethyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide.

What is the SMILES notation for N-[4-[2-[cyclopropyl(methyl)amino]ethyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?

The canonical SMILES for N-[4-[2-[cyclopropyl(methyl)amino]ethyl]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(CCN(C)C3CC3)CC2)c(C)c1.

What is the InChIKey of N-[4-[2-[cyclopropyl(methyl)amino]ethyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?

The InChIKey is WPHVABXLBSPKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O5S/c1-20-17-25(34-6)18-21(2)27(20)36(32,33)29(4)15-16-35-19-26(31)30(5)24-9-7-22(8-10-24)13-14-28(3)23-11-12-23/h17-18,22-24H,7-16,19H2,1-6H3.

What are the key properties of N-[4-[2-[cyclopropyl(methyl)amino]ethyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?

N-[4-[2-[cyclopropyl(methyl)amino]ethyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide has a molecular weight of 523.74 g/mol, XLogP of 3.45, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[cyclopropyl(methyl)amino]ethyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide is sourced from PubChem (CID 25191698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).