2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide

C26H27N3O5S2 — CID 100550475

About 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide

2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100550475) has the molecular formula C26H27N3O5S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
• PubChem CID: 100550475
• Molecular Formula: C26H27N3O5S2
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.14
• IUPAC Name: 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
• SMILES: CCOc1ccccc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C26H27N3O5S2/c1-4-34-23-13-9-8-12-21(23)28(36(32,33)20-10-6-5-7-11-20)17-25(30)27-19-14-15-22-24(16-19)35-26(31)29(22)18(2)3/h5-16,18H,4,17H2,1-3H3,(H,27,30)
• InChIKey: KDPLMWFCVBQKOD-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide (CID 100550475) is 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide.

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

The canonical SMILES for 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide is CCOc1ccccc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(=O)(=O)c1ccccc1.

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

The InChIKey is KDPLMWFCVBQKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S2/c1-4-34-23-13-9-8-12-21(23)28(36(32,33)20-10-6-5-7-11-20)17-25(30)27-19-14-15-22-24(16-19)35-26(31)29(22)18(2)3/h5-16,18H,4,17H2,1-3H3,(H,27,30).

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

2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 525.65 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100550475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).