4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzamide

C22H17Cl2N5O3S2 — CID 2376987

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzamide

4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 2376987) has the molecular formula C22H17Cl2N5O3S2 and a molecular weight of 534.45 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 2376987
• Molecular Formula: C22H17Cl2N5O3S2
• Molecular Weight: 534.45 g/mol
• Exact Mass: 533.01
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzamide
• SMILES: N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1
• InChI: InChI=1S/C22H17Cl2N5O3S2/c23-16-5-8-19(24)18(13-16)20-14-33-22(27-20)28-21(30)15-3-6-17(7-4-15)34(31,32)29(11-1-9-25)12-2-10-26/h3-8,13-14H,1-2,11-12H2,(H,27,28,30)
• InChIKey: YLLWYQFQELNLGP-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 126.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.45
LogP ≤ 5	5.19
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-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzamide (CID 2376987) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzamide is N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1.

What is the InChIKey of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzamide?

The InChIKey is YLLWYQFQELNLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N5O3S2/c23-16-5-8-19(24)18(13-16)20-14-33-22(27-20)28-21(30)15-3-6-17(7-4-15)34(31,32)29(11-1-9-25)12-2-10-26/h3-8,13-14H,1-2,11-12H2,(H,27,28,30).

What are the key properties of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzamide?

4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 534.45 g/mol, XLogP of 5.19, 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-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 2376987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).