4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide

C25H25N5O3S2 — CID 4078848

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide

4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 4078848) has the molecular formula C25H25N5O3S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 4078848
• Molecular Formula: C25H25N5O3S2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.14
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
• SMILES: Cc1cc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)n2)c(C)c1
• InChI: InChI=1S/C25H25N5O3S2/c1-17-14-18(2)23(19(3)15-17)22-16-34-25(28-22)29-24(31)20-6-8-21(9-7-20)35(32,33)30(12-4-10-26)13-5-11-27/h6-9,14-16H,4-5,12-13H2,1-3H3,(H,28,29,31)
• InChIKey: ZFPCZUXBALVJPZ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 126.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide (CID 4078848) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide.

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

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide is Cc1cc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)n2)c(C)c1.

What is the InChIKey of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide?

The InChIKey is ZFPCZUXBALVJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S2/c1-17-14-18(2)23(19(3)15-17)22-16-34-25(28-22)29-24(31)20-6-8-21(9-7-20)35(32,33)30(12-4-10-26)13-5-11-27/h6-9,14-16H,4-5,12-13H2,1-3H3,(H,28,29,31).

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 507.64 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 4078848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).