4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide

C24H23N5O5S2 — CID 3574623

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide

4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 3574623) has the molecular formula C24H23N5O5S2 and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 3574623
• Molecular Formula: C24H23N5O5S2
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.11
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
• SMILES: COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)n2)c(OC)c1
• InChI: InChI=1S/C24H23N5O5S2/c1-33-18-7-10-20(22(15-18)34-2)21-16-35-24(27-21)28-23(30)17-5-8-19(9-6-17)36(31,32)29(13-3-11-25)14-4-12-26/h5-10,15-16H,3-4,13-14H2,1-2H3,(H,27,28,30)
• InChIKey: ZZDCTKFCUMZVGT-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 145.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide (CID 3574623) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide is COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)n2)c(OC)c1.

What is the InChIKey of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide?

The InChIKey is ZZDCTKFCUMZVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5S2/c1-33-18-7-10-20(22(15-18)34-2)21-16-35-24(27-21)28-23(30)17-5-8-19(9-6-17)36(31,32)29(13-3-11-25)14-4-12-26/h5-10,15-16H,3-4,13-14H2,1-2H3,(H,27,28,30).

What are the key properties of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide?

4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 525.61 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 3574623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).