2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

C34H32Cl2F3N3O4S — CID 132647147

About 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132647147) has the molecular formula C34H32Cl2F3N3O4S and a molecular weight of 706.61 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
• PubChem CID: 132647147
• Molecular Formula: C34H32Cl2F3N3O4S
• Molecular Weight: 706.61 g/mol
• Exact Mass: 705.14
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
• SMILES: CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C34H32Cl2F3N3O4S/c1-2-18-40-33(44)31(20-24-10-5-3-6-11-24)41(22-25-12-9-13-27(35)19-25)32(43)23-42(47(45,46)28-14-7-4-8-15-28)30-21-26(34(37,38)39)16-17-29(30)36/h3-17,19,21,31H,2,18,20,22-23H2,1H3,(H,40,44)
• InChIKey: ZKOAJDIMYLYLPM-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.61
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 132647147) is 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?

The InChIKey is ZKOAJDIMYLYLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Cl2F3N3O4S/c1-2-18-40-33(44)31(20-24-10-5-3-6-11-24)41(22-25-12-9-13-27(35)19-25)32(43)23-42(47(45,46)28-14-7-4-8-15-28)30-21-26(34(37,38)39)16-17-29(30)36/h3-17,19,21,31H,2,18,20,22-23H2,1H3,(H,40,44).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?

2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 706.61 g/mol, XLogP of 7.37, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132647147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).