2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide

C25H36ClN3O4S2 — CID 66702656

About 2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide

2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide (PubChem CID 66702656) has the molecular formula C25H36ClN3O4S2 and a molecular weight of 542.17 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide
• PubChem CID: 66702656
• Molecular Formula: C25H36ClN3O4S2
• Molecular Weight: 542.17 g/mol
• Exact Mass: 541.18
• IUPAC Name: 2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide
• SMILES: CN(C)C(c1cccs1)C1CCC(CNC(=O)COCCN(C)S(=O)(=O)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C25H36ClN3O4S2/c1-28(2)25(23-5-4-16-34-23)20-8-6-19(7-9-20)17-27-24(30)18-33-15-14-29(3)35(31,32)22-12-10-21(26)11-13-22/h4-5,10-13,16,19-20,25H,6-9,14-15,17-18H2,1-3H3,(H,27,30)
• InChIKey: BEMFIJSPGZGKPH-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.17
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
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 2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide?

The IUPAC name of 2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide (CID 66702656) is 2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide.

What is the SMILES notation for 2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide?

The canonical SMILES for 2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide is CN(C)C(c1cccs1)C1CCC(CNC(=O)COCCN(C)S(=O)(=O)c2ccc(Cl)cc2)CC1.

What is the InChIKey of 2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide?

The InChIKey is BEMFIJSPGZGKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN3O4S2/c1-28(2)25(23-5-4-16-34-23)20-8-6-19(7-9-20)17-27-24(30)18-33-15-14-29(3)35(31,32)22-12-10-21(26)11-13-22/h4-5,10-13,16,19-20,25H,6-9,14-15,17-18H2,1-3H3,(H,27,30).

What are the key properties of 2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide?

2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide has a molecular weight of 542.17 g/mol, XLogP of 4.26, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide is sourced from PubChem (CID 66702656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).