2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide

C22H17ClFN3O3S2 — CID 4810483

About 2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide

2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 4810483) has the molecular formula C22H17ClFN3O3S2 and a molecular weight of 489.98 g/mol. Its IUPAC name is 2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 4810483
• Molecular Formula: C22H17ClFN3O3S2
• Molecular Weight: 489.98 g/mol
• Exact Mass: 489.04
• IUPAC Name: 2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccc(F)cc3s2)c1
• InChI: InChI=1S/C22H17ClFN3O3S2/c1-2-27(15-6-4-3-5-7-15)32(29,30)16-9-10-18(23)17(13-16)21(28)26-22-25-19-11-8-14(24)12-20(19)31-22/h3-13H,2H2,1H3,(H,25,26,28)
• InChIKey: ITZXOZOTWXDMEJ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.98
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (CID 4810483) is 2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccc(F)cc3s2)c1.

What is the InChIKey of 2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is ITZXOZOTWXDMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O3S2/c1-2-27(15-6-4-3-5-7-15)32(29,30)16-9-10-18(23)17(13-16)21(28)26-22-25-19-11-8-14(24)12-20(19)31-22/h3-13H,2H2,1H3,(H,25,26,28).

What are the key properties of 2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?

2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 489.98 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 4810483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).