N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide

C26H25FN4O4S2 — CID 43987994

About N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43987994) has the molecular formula C26H25FN4O4S2 and a molecular weight of 540.64 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43987994
• Molecular Formula: C26H25FN4O4S2
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.13
• IUPAC Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C26H25FN4O4S2/c1-30(17-21-6-4-14-35-21)37(33,34)22-10-7-18(8-11-22)25(32)31(16-20-5-2-3-13-28-20)26-29-23-12-9-19(27)15-24(23)36-26/h2-3,5,7-13,15,21H,4,6,14,16-17H2,1H3
• InChIKey: KXBVYQVZUAFJKI-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide (CID 43987994) is N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide is CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is KXBVYQVZUAFJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4S2/c1-30(17-21-6-4-14-35-21)37(33,34)22-10-7-18(8-11-22)25(32)31(16-20-5-2-3-13-28-20)26-29-23-12-9-19(27)15-24(23)36-26/h2-3,5,7-13,15,21H,4,6,14,16-17H2,1H3.

What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide?

N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 540.64 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43987994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).