N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide

C31H46ClN3O4S — CID 66702877

About N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide

N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide (PubChem CID 66702877) has the molecular formula C31H46ClN3O4S and a molecular weight of 592.25 g/mol. Its IUPAC name is N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide
• PubChem CID: 66702877
• Molecular Formula: C31H46ClN3O4S
• Molecular Weight: 592.25 g/mol
• Exact Mass: 591.29
• IUPAC Name: N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide
• SMILES: Cc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)NCCC2CCC(C(c3ccc(Cl)cc3)N(C)C)CC2)c(C)c1
• InChI: InChI=1S/C31H46ClN3O4S/c1-22-19-23(2)31(24(3)20-22)40(37,38)35(6)17-18-39-21-29(36)33-16-15-25-7-9-26(10-8-25)30(34(4)5)27-11-13-28(32)14-12-27/h11-14,19-20,25-26,30H,7-10,15-18,21H2,1-6H3,(H,33,36)
• InChIKey: RDZCPYBRTVIRFN-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.25
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide?

The IUPAC name of N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide (CID 66702877) is N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide.

What is the SMILES notation for N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide?

The canonical SMILES for N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide is Cc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)NCCC2CCC(C(c3ccc(Cl)cc3)N(C)C)CC2)c(C)c1.

What is the InChIKey of N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide?

The InChIKey is RDZCPYBRTVIRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46ClN3O4S/c1-22-19-23(2)31(24(3)20-22)40(37,38)35(6)17-18-39-21-29(36)33-16-15-25-7-9-26(10-8-25)30(34(4)5)27-11-13-28(32)14-12-27/h11-14,19-20,25-26,30H,7-10,15-18,21H2,1-6H3,(H,33,36).

What are the key properties of N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide?

N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide has a molecular weight of 592.25 g/mol, XLogP of 5.52, 13 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-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide is sourced from PubChem (CID 66702877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).