2-[(2,4-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-ethyl-3-phenylpropanamide

C34H32Cl2F3N3O4S — CID 132647155

About 2-[(2,4-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-ethyl-3-phenylpropanamide

2-[(2,4-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132647155) has the molecular formula C34H32Cl2F3N3O4S and a molecular weight of 706.61 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(2,4-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-ethyl-3-phenylpropanamide
• PubChem CID: 132647155
• Molecular Formula: C34H32Cl2F3N3O4S
• Molecular Weight: 706.61 g/mol
• Exact Mass: 705.14
• IUPAC Name: 2-[(2,4-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-ethyl-3-phenylpropanamide
• SMILES: CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C34H32Cl2F3N3O4S/c1-3-40-33(44)31(18-24-8-5-4-6-9-24)41(21-25-14-15-27(35)20-30(25)36)32(43)22-42(28-11-7-10-26(19-28)34(37,38)39)47(45,46)29-16-12-23(2)13-17-29/h4-17,19-20,31H,3,18,21-22H2,1-2H3,(H,40,44)
• InChIKey: SRJOLJMRTZPAIW-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.61
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132647155) is 2-[(2,4-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-ethyl-3-phenylpropanamide.

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

The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is SRJOLJMRTZPAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Cl2F3N3O4S/c1-3-40-33(44)31(18-24-8-5-4-6-9-24)41(21-25-14-15-27(35)20-30(25)36)32(43)22-42(28-11-7-10-26(19-28)34(37,38)39)47(45,46)29-16-12-23(2)13-17-29/h4-17,19-20,31H,3,18,21-22H2,1-2H3,(H,40,44).

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

2-[(2,4-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 706.61 g/mol, XLogP of 7.29, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132647155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).