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

C36H37ClF3N3O4S — CID 133147833

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

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide (PubChem CID 133147833) has the molecular formula C36H37ClF3N3O4S and a molecular weight of 700.22 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133147833
• Molecular Formula: C36H37ClF3N3O4S
• Molecular Weight: 700.22 g/mol
• Exact Mass: 699.21
• IUPAC Name: N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C36H37ClF3N3O4S/c1-25-17-19-30(20-18-25)48(46,47)43(29-15-10-14-28(22-29)36(38,39)40)24-33(44)42(23-27-13-8-9-16-31(27)37)32(34(45)41-35(2,3)4)21-26-11-6-5-7-12-26/h5-20,22,32H,21,23-24H2,1-4H3,(H,41,45)
• InChIKey: SOZZGUHNJFJCNZ-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.22
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide (CID 133147833) is N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide.

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

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

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

The InChIKey is SOZZGUHNJFJCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClF3N3O4S/c1-25-17-19-30(20-18-25)48(46,47)43(29-15-10-14-28(22-29)36(38,39)40)24-33(44)42(23-27-13-8-9-16-31(27)37)32(34(45)41-35(2,3)4)21-26-11-6-5-7-12-26/h5-20,22,32H,21,23-24H2,1-4H3,(H,41,45).

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

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 700.22 g/mol, XLogP of 7.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133147833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).