2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide

C26H26ClN3O5S2 — CID 100552474

About 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide

2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100552474) has the molecular formula C26H26ClN3O5S2 and a molecular weight of 560.10 g/mol. Its IUPAC name is 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
• PubChem CID: 100552474
• Molecular Formula: C26H26ClN3O5S2
• Molecular Weight: 560.10 g/mol
• Exact Mass: 559.10
• IUPAC Name: 2-(N-(4-chlorophenyl)sulfonyl-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)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H26ClN3O5S2/c1-4-35-23-8-6-5-7-21(23)29(37(33,34)20-12-9-18(27)10-13-20)16-25(31)28-19-11-14-22-24(15-19)36-26(32)30(22)17(2)3/h5-15,17H,4,16H2,1-3H3,(H,28,31)
• InChIKey: GSVDBDVBJFSBHT-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.10
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?

The IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide (CID 100552474) is 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide.

What is the SMILES notation for 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?

The canonical SMILES for 2-(N-(4-chlorophenyl)sulfonyl-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)c1ccc(Cl)cc1.

What is the InChIKey of 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?

The InChIKey is GSVDBDVBJFSBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O5S2/c1-4-35-23-8-6-5-7-21(23)29(37(33,34)20-12-9-18(27)10-13-20)16-25(31)28-19-11-14-22-24(15-19)36-26(32)30(22)17(2)3/h5-15,17H,4,16H2,1-3H3,(H,28,31).

What are the key properties of 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?

2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 560.10 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100552474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).