2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C24H26ClF3N2O3S — CID 126031781

About 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 126031781) has the molecular formula C24H26ClF3N2O3S and a molecular weight of 515.00 g/mol. Its IUPAC name is 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
• PubChem CID: 126031781
• Molecular Formula: C24H26ClF3N2O3S
• Molecular Weight: 515.00 g/mol
• Exact Mass: 514.13
• IUPAC Name: 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccc(Cl)c(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C24H26ClF3N2O3S/c1-17-7-10-20(11-8-17)34(32,33)30(19-9-12-22(25)21(15-19)24(26,27)28)16-23(31)29-14-13-18-5-3-2-4-6-18/h5,7-12,15H,2-4,6,13-14,16H2,1H3,(H,29,31)
• InChIKey: NNCVZDPYXRKSTI-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.00
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?

The IUPAC name of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 126031781) is 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

What is the SMILES notation for 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?

The canonical SMILES for 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccc(Cl)c(C(F)(F)F)c2)cc1.

What is the InChIKey of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?

The InChIKey is NNCVZDPYXRKSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N2O3S/c1-17-7-10-20(11-8-17)34(32,33)30(19-9-12-22(25)21(15-19)24(26,27)28)16-23(31)29-14-13-18-5-3-2-4-6-18/h5,7-12,15H,2-4,6,13-14,16H2,1H3,(H,29,31).

What are the key properties of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?

2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 515.00 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 126031781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).