4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C28H26N6O4S2 — CID 43966384

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966384) has the molecular formula C28H26N6O4S2 and a molecular weight of 574.69 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966384
• Molecular Formula: C28H26N6O4S2
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.15
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)nc12
• InChI: InChI=1S/C28H26N6O4S2/c1-20-7-12-24(38-2)25-26(20)39-28(32-25)34(19-21-6-3-15-31-18-21)27(35)22-8-10-23(11-9-22)40(36,37)33(16-4-13-29)17-5-14-30/h3,6-12,15,18H,4-5,16-17,19H2,1-2H3
• InChIKey: JQHMAUMEMJUDIM-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 140.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43966384) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is COc1ccc(C)c2sc(N(Cc3cccnc3)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-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is JQHMAUMEMJUDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O4S2/c1-20-7-12-24(38-2)25-26(20)39-28(32-25)34(19-21-6-3-15-31-18-21)27(35)22-8-10-23(11-9-22)40(36,37)33(16-4-13-29)17-5-14-30/h3,6-12,15,18H,4-5,16-17,19H2,1-2H3.

What are the key properties of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 574.69 g/mol, XLogP of 4.67, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).