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

C26H29ClN6O3S2 — CID 43959424

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide (PubChem CID 43959424) has the molecular formula C26H29ClN6O3S2 and a molecular weight of 573.14 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
• PubChem CID: 43959424
• Molecular Formula: C26H29ClN6O3S2
• Molecular Weight: 573.14 g/mol
• Exact Mass: 572.14
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
• SMILES: CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1)c1nc2ccc(Cl)cc2s1
• InChI: InChI=1S/C26H29ClN6O3S2/c1-3-31(4-2)17-18-33(26-30-23-12-9-21(27)19-24(23)37-26)25(34)20-7-10-22(11-8-20)38(35,36)32(15-5-13-28)16-6-14-29/h7-12,19H,3-6,15-18H2,1-2H3
• InChIKey: SCNAMAQNVJISSX-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 121.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.14
LogP ≤ 5	4.76
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-[2-(diethylamino)ethyl]benzamide?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide (CID 43959424) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide.

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

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1)c1nc2ccc(Cl)cc2s1.

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

The InChIKey is SCNAMAQNVJISSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O3S2/c1-3-31(4-2)17-18-33(26-30-23-12-9-21(27)19-24(23)37-26)25(34)20-7-10-22(11-8-20)38(35,36)32(15-5-13-28)16-6-14-29/h7-12,19H,3-6,15-18H2,1-2H3.

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide has a molecular weight of 573.14 g/mol, XLogP of 4.76, 13 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-[2-(diethylamino)ethyl]benzamide is sourced from PubChem (CID 43959424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).