4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C26H21FN6O3S2 — CID 43987802

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43987802) has the molecular formula C26H21FN6O3S2 and a molecular weight of 548.63 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43987802
• Molecular Formula: C26H21FN6O3S2
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.11
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(F)cccc3s2)cc1
• InChI: InChI=1S/C26H21FN6O3S2/c27-22-7-3-8-23-24(22)31-26(37-23)33(18-20-6-1-2-15-30-20)25(34)19-9-11-21(12-10-19)38(35,36)32(16-4-13-28)17-5-14-29/h1-3,6-12,15H,4-5,16-18H2
• InChIKey: TUFIAOGBKXRPFX-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 131.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43987802) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(F)cccc3s2)cc1.

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

The InChIKey is TUFIAOGBKXRPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O3S2/c27-22-7-3-8-23-24(22)31-26(37-23)33(18-20-6-1-2-15-30-20)25(34)19-9-11-21(12-10-19)38(35,36)32(16-4-13-28)17-5-14-29/h1-3,6-12,15H,4-5,16-18H2.

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 548.63 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43987802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).