2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide

C27H26Cl2F3N3O4S — CID 132696669

About 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide

2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132696669) has the molecular formula C27H26Cl2F3N3O4S and a molecular weight of 616.49 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide
• PubChem CID: 132696669
• Molecular Formula: C27H26Cl2F3N3O4S
• Molecular Weight: 616.49 g/mol
• Exact Mass: 615.10
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide
• SMILES: CCC(C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H26Cl2F3N3O4S/c1-3-23(26(37)33-2)34(16-18-9-12-20(28)13-10-18)25(36)17-35(40(38,39)21-7-5-4-6-8-21)24-15-19(27(30,31)32)11-14-22(24)29/h4-15,23H,3,16-17H2,1-2H3,(H,33,37)
• InChIKey: UAFGADPDSHTMHY-UHFFFAOYSA-N
• XLogP: 5.76
• 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	616.49
LogP ≤ 5	5.76
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]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide (CID 132696669) is 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccc(Cl)cc1)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]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide?

The InChIKey is UAFGADPDSHTMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2F3N3O4S/c1-3-23(26(37)33-2)34(16-18-9-12-20(28)13-10-18)25(36)17-35(40(38,39)21-7-5-4-6-8-21)24-15-19(27(30,31)32)11-14-22(24)29/h4-15,23H,3,16-17H2,1-2H3,(H,33,37).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide?

2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 616.49 g/mol, XLogP of 5.76, 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]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132696669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).