2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide

C23H18F3N3O4S2 — CID 100526487

About 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide

2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100526487) has the molecular formula C23H18F3N3O4S2 and a molecular weight of 521.54 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
• PubChem CID: 100526487
• Molecular Formula: C23H18F3N3O4S2
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.07
• IUPAC Name: 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
• SMILES: Cn1c(=O)sc2cc(NC(=O)CN(c3cccc(C(F)(F)F)c3)S(=O)(=O)c3ccccc3)ccc21
• InChI: InChI=1S/C23H18F3N3O4S2/c1-28-19-11-10-16(13-20(19)34-22(28)31)27-21(30)14-29(35(32,33)18-8-3-2-4-9-18)17-7-5-6-15(12-17)23(24,25)26/h2-13H,14H2,1H3,(H,27,30)
• InChIKey: UZLNGNKQIUYVBH-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (CID 100526487) is 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is Cn1c(=O)sc2cc(NC(=O)CN(c3cccc(C(F)(F)F)c3)S(=O)(=O)c3ccccc3)ccc21.

What is the InChIKey of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?

The InChIKey is UZLNGNKQIUYVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O4S2/c1-28-19-11-10-16(13-20(19)34-22(28)31)27-21(30)14-29(35(32,33)18-8-3-2-4-9-18)17-7-5-6-15(12-17)23(24,25)26/h2-13H,14H2,1H3,(H,27,30).

What are the key properties of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?

2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 521.54 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100526487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).