4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

C29H34N6O4S2 — CID 43998546

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43998546) has the molecular formula C29H34N6O4S2 and a molecular weight of 594.76 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 43998546
• Molecular Formula: C29H34N6O4S2
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.21
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: CCc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)nc12
• InChI: InChI=1S/C29H34N6O4S2/c1-2-23-7-3-8-26-27(23)32-29(40-26)35(18-6-15-33-19-21-39-22-20-33)28(36)24-9-11-25(12-10-24)41(37,38)34(16-4-13-30)17-5-14-31/h3,7-12H,2,4-6,15-22H2,1H3
• InChIKey: RVOSXDKKUFYZFS-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 130.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	4.05
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-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 43998546) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

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

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is CCc1cccc2sc(N(CCCN3CCOCC3)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-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is RVOSXDKKUFYZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4S2/c1-2-23-7-3-8-26-27(23)32-29(40-26)35(18-6-15-33-19-21-39-22-20-33)28(36)24-9-11-25(12-10-24)41(37,38)34(16-4-13-30)17-5-14-31/h3,7-12H,2,4-6,15-22H2,1H3.

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 594.76 g/mol, XLogP of 4.05, 13 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-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43998546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).