4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C28H26N6O3S2 — CID 43988318

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43988318) has the molecular formula C28H26N6O3S2 and a molecular weight of 558.69 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43988318
• Molecular Formula: C28H26N6O3S2
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.15
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: Cc1cc2nc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)sc2cc1C
• InChI: InChI=1S/C28H26N6O3S2/c1-20-17-25-26(18-21(20)2)38-28(32-25)34(19-23-7-3-4-14-31-23)27(35)22-8-10-24(11-9-22)39(36,37)33(15-5-12-29)16-6-13-30/h3-4,7-11,14,17-18H,5-6,15-16,19H2,1-2H3
• InChIKey: HYWLXVQJNAVQBN-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 131.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	4.97
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-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43988318) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is Cc1cc2nc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)sc2cc1C.

What is the InChIKey of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is HYWLXVQJNAVQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3S2/c1-20-17-25-26(18-21(20)2)38-28(32-25)34(19-23-7-3-4-14-31-23)27(35)22-8-10-24(11-9-22)39(36,37)33(15-5-12-29)16-6-13-30/h3-4,7-11,14,17-18H,5-6,15-16,19H2,1-2H3.

What are the key properties of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 558.69 g/mol, XLogP of 4.97, 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-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43988318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).