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

C36H36Cl2F3N3O4S — CID 133147849

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

N-tert-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133147849) has the molecular formula C36H36Cl2F3N3O4S and a molecular weight of 734.67 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 133147849
• Molecular Formula: C36H36Cl2F3N3O4S
• Molecular Weight: 734.67 g/mol
• Exact Mass: 733.18
• IUPAC Name: N-tert-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2ccc(Cl)c(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C36H36Cl2F3N3O4S/c1-24-14-17-28(18-15-24)49(47,48)44(27-16-19-31(38)29(21-27)36(39,40)41)23-33(45)43(22-26-12-8-9-13-30(26)37)32(34(46)42-35(2,3)4)20-25-10-6-5-7-11-25/h5-19,21,32H,20,22-23H2,1-4H3,(H,42,46)
• InChIKey: MGCPTLRANCKWEI-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.67
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide (CID 133147849) is N-tert-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for N-tert-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2ccc(Cl)c(C(F)(F)F)c2)cc1.

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

The InChIKey is MGCPTLRANCKWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36Cl2F3N3O4S/c1-24-14-17-28(18-15-24)49(47,48)44(27-16-19-31(38)29(21-27)36(39,40)41)23-33(45)43(22-26-12-8-9-13-30(26)37)32(34(46)42-35(2,3)4)20-25-10-6-5-7-11-25/h5-19,21,32H,20,22-23H2,1-4H3,(H,42,46).

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

N-tert-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 734.67 g/mol, XLogP of 8.07, 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-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133147849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).