2-ethylsulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C22H18FN3O3S2 — CID 16830219

About 2-ethylsulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

2-ethylsulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 16830219) has the molecular formula C22H18FN3O3S2 and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 2-ethylsulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 16830219
• Molecular Formula: C22H18FN3O3S2
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.08
• IUPAC Name: 2-ethylsulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CCS(=O)(=O)c1ccccc1C(=O)N(Cc1ccccn1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C22H18FN3O3S2/c1-2-31(28,29)20-9-4-3-8-17(20)21(27)26(14-16-7-5-6-12-24-16)22-25-18-11-10-15(23)13-19(18)30-22/h3-13H,2,14H2,1H3
• InChIKey: HQALKKBMDGVLFB-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 80.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 2-ethylsulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 16830219) is 2-ethylsulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 2-ethylsulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 2-ethylsulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CCS(=O)(=O)c1ccccc1C(=O)N(Cc1ccccn1)c1nc2ccc(F)cc2s1.

What is the InChIKey of 2-ethylsulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is HQALKKBMDGVLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S2/c1-2-31(28,29)20-9-4-3-8-17(20)21(27)26(14-16-7-5-6-12-24-16)22-25-18-11-10-15(23)13-19(18)30-22/h3-13H,2,14H2,1H3.

What are the key properties of 2-ethylsulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

2-ethylsulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 455.54 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 16830219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).