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

C26H21ClN6O3S2 — CID 43987951

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43987951) has the molecular formula C26H21ClN6O3S2 and a molecular weight of 565.08 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43987951
• Molecular Formula: C26H21ClN6O3S2
• Molecular Weight: 565.08 g/mol
• Exact Mass: 564.08
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc(Cl)cc3s2)cc1
• InChI: InChI=1S/C26H21ClN6O3S2/c27-20-8-11-23-24(17-20)37-26(31-23)33(18-21-5-1-2-14-30-21)25(34)19-6-9-22(10-7-19)38(35,36)32(15-3-12-28)16-4-13-29/h1-2,5-11,14,17H,3-4,15-16,18H2
• InChIKey: LSPJYOFUFCWVKF-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 131.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.08
LogP ≤ 5	5.01
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-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43987951) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc(Cl)cc3s2)cc1.

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

The InChIKey is LSPJYOFUFCWVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O3S2/c27-20-8-11-23-24(17-20)37-26(31-23)33(18-21-5-1-2-14-30-21)25(34)19-6-9-22(10-7-19)38(35,36)32(15-3-12-28)16-4-13-29/h1-2,5-11,14,17H,3-4,15-16,18H2.

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 565.08 g/mol, XLogP of 5.01, 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-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43987951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).