N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide

C32H46ClN3O4S — CID 66703170

About N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide

N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide (PubChem CID 66703170) has the molecular formula C32H46ClN3O4S and a molecular weight of 604.26 g/mol. Its IUPAC name is N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide.

Molecular Properties

• Compound Name: N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
• PubChem CID: 66703170
• Molecular Formula: C32H46ClN3O4S
• Molecular Weight: 604.26 g/mol
• Exact Mass: 603.29
• IUPAC Name: N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
• SMILES: Cc1cc(C)c(S(=O)(=O)N2CCC(OCC(=O)NCCC3CCC(C(c4ccc(Cl)cc4)N(C)C)CC3)C2)c(C)c1
• InChI: InChI=1S/C32H46ClN3O4S/c1-22-18-23(2)32(24(3)19-22)41(38,39)36-17-15-29(20-36)40-21-30(37)34-16-14-25-6-8-26(9-7-25)31(35(4)5)27-10-12-28(33)13-11-27/h10-13,18-19,25-26,29,31H,6-9,14-17,20-21H2,1-5H3,(H,34,37)
• InChIKey: RXGBLMSBMZXQGQ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.26
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide?

The IUPAC name of N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide (CID 66703170) is N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide.

What is the SMILES notation for N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide?

The canonical SMILES for N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide is Cc1cc(C)c(S(=O)(=O)N2CCC(OCC(=O)NCCC3CCC(C(c4ccc(Cl)cc4)N(C)C)CC3)C2)c(C)c1.

What is the InChIKey of N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide?

The InChIKey is RXGBLMSBMZXQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46ClN3O4S/c1-22-18-23(2)32(24(3)19-22)41(38,39)36-17-15-29(20-36)40-21-30(37)34-16-14-25-6-8-26(9-7-25)31(35(4)5)27-10-12-28(33)13-11-27/h10-13,18-19,25-26,29,31H,6-9,14-17,20-21H2,1-5H3,(H,34,37).

What are the key properties of N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide?

N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide has a molecular weight of 604.26 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide is sourced from PubChem (CID 66703170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).