2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide

C28H28ClF4N3O4S — CID 132696578

About 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide

2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide (PubChem CID 132696578) has the molecular formula C28H28ClF4N3O4S and a molecular weight of 614.06 g/mol. Its IUPAC name is 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
• PubChem CID: 132696578
• Molecular Formula: C28H28ClF4N3O4S
• Molecular Weight: 614.06 g/mol
• Exact Mass: 613.14
• IUPAC Name: 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
• SMILES: CCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C28H28ClF4N3O4S/c1-4-34-27(38)19(3)35(16-20-7-9-21(30)10-8-20)26(37)17-36(41(39,40)23-12-5-18(2)6-13-23)22-11-14-25(29)24(15-22)28(31,32)33/h5-15,19H,4,16-17H2,1-3H3,(H,34,38)
• InChIKey: OZVJKDXJCJHUPY-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.06
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide (CID 132696578) is 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide.

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

The canonical SMILES for 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide?

The InChIKey is OZVJKDXJCJHUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF4N3O4S/c1-4-34-27(38)19(3)35(16-20-7-9-21(30)10-8-20)26(37)17-36(41(39,40)23-12-5-18(2)6-13-23)22-11-14-25(29)24(15-22)28(31,32)33/h5-15,19H,4,16-17H2,1-3H3,(H,34,38).

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

2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide has a molecular weight of 614.06 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132696578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).