2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C38H39ClF3N3O4S — CID 133176987

About 2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133176987) has the molecular formula C38H39ClF3N3O4S and a molecular weight of 726.26 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 133176987
• Molecular Formula: C38H39ClF3N3O4S
• Molecular Weight: 726.26 g/mol
• Exact Mass: 725.23
• IUPAC Name: 2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C38H39ClF3N3O4S/c1-27-19-21-33(22-20-27)50(48,49)45(32-17-10-14-30(24-32)38(40,41)42)26-36(46)44(25-29-13-8-9-18-34(29)39)35(23-28-11-4-2-5-12-28)37(47)43-31-15-6-3-7-16-31/h2,4-5,8-14,17-22,24,31,35H,3,6-7,15-16,23,25-26H2,1H3,(H,43,47)
• InChIKey: BSXUANAVQAEIMO-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.26
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133176987) is 2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is BSXUANAVQAEIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClF3N3O4S/c1-27-19-21-33(22-20-27)50(48,49)45(32-17-10-14-30(24-32)38(40,41)42)26-36(46)44(25-29-13-8-9-18-34(29)39)35(23-28-11-4-2-5-12-28)37(47)43-31-15-6-3-7-16-31/h2,4-5,8-14,17-22,24,31,35H,3,6-7,15-16,23,25-26H2,1H3,(H,43,47).

What are the key properties of 2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 726.26 g/mol, XLogP of 7.95, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133176987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).