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

C35H35ClF3N3O4S — CID 132646410

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

2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132646410) has the molecular formula C35H35ClF3N3O4S and a molecular weight of 686.20 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
• PubChem CID: 132646410
• Molecular Formula: C35H35ClF3N3O4S
• Molecular Weight: 686.20 g/mol
• Exact Mass: 685.20
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
• SMILES: CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H35ClF3N3O4S/c1-3-20-40-34(44)32(21-26-13-6-4-7-14-26)41(23-27-15-11-10-12-25(27)2)33(43)24-42(47(45,46)29-16-8-5-9-17-29)31-22-28(35(37,38)39)18-19-30(31)36/h4-19,22,32H,3,20-21,23-24H2,1-2H3,(H,40,44)
• InChIKey: HQPZVEZWAMUXGK-UHFFFAOYSA-N
• XLogP: 7.03
• 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	686.20
LogP ≤ 5	7.03
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]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 132646410) is 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

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

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)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]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide?

The InChIKey is HQPZVEZWAMUXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClF3N3O4S/c1-3-20-40-34(44)32(21-26-13-6-4-7-14-26)41(23-27-15-11-10-12-25(27)2)33(43)24-42(47(45,46)29-16-8-5-9-17-29)31-22-28(35(37,38)39)18-19-30(31)36/h4-19,22,32H,3,20-21,23-24H2,1-2H3,(H,40,44).

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

2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 686.20 g/mol, XLogP of 7.03, 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]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132646410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).