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

C28H29ClF3N3O4S — CID 132694806

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

2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide (PubChem CID 132694806) has the molecular formula C28H29ClF3N3O4S and a molecular weight of 596.07 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
• PubChem CID: 132694806
• Molecular Formula: C28H29ClF3N3O4S
• Molecular Weight: 596.07 g/mol
• Exact Mass: 595.15
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
• SMILES: CCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H29ClF3N3O4S/c1-4-33-27(37)20(3)34(17-21-10-8-9-19(2)15-21)26(36)18-35(40(38,39)23-11-6-5-7-12-23)25-16-22(28(30,31)32)13-14-24(25)29/h5-16,20H,4,17-18H2,1-3H3,(H,33,37)
• InChIKey: FMIFPRIGVPREAZ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.07
LogP ≤ 5	5.42
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-methylphenyl)methyl]amino]-N-ethylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide (CID 132694806) is 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide.

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

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1cccc(C)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-methylphenyl)methyl]amino]-N-ethylpropanamide?

The InChIKey is FMIFPRIGVPREAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N3O4S/c1-4-33-27(37)20(3)34(17-21-10-8-9-19(2)15-21)26(36)18-35(40(38,39)23-11-6-5-7-12-23)25-16-22(28(30,31)32)13-14-24(25)29/h5-16,20H,4,17-18H2,1-3H3,(H,33,37).

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

2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide has a molecular weight of 596.07 g/mol, XLogP of 5.42, 10 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-methylphenyl)methyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132694806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).