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

C27H24N6O3S2 — CID 43987701

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43987701) has the molecular formula C27H24N6O3S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43987701
• Molecular Formula: C27H24N6O3S2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.14
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: Cc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)nc12
• InChI: InChI=1S/C27H24N6O3S2/c1-20-7-4-9-24-25(20)31-27(37-24)33(19-22-8-2-3-16-30-22)26(34)21-10-12-23(13-11-21)38(35,36)32(17-5-14-28)18-6-15-29/h2-4,7-13,16H,5-6,17-19H2,1H3
• InChIKey: WGMXKILPRNVRHP-UHFFFAOYSA-N
• XLogP: 4.66
• 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	544.66
LogP ≤ 5	4.66
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-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43987701) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is Cc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)nc12.

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

The InChIKey is WGMXKILPRNVRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3S2/c1-20-7-4-9-24-25(20)31-27(37-24)33(19-22-8-2-3-16-30-22)26(34)21-10-12-23(13-11-21)38(35,36)32(17-5-14-28)18-6-15-29/h2-4,7-13,16H,5-6,17-19H2,1H3.

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 544.66 g/mol, XLogP of 4.66, 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-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43987701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).