4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

C27H29BrN6O4S2 — CID 43999152

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43999152) has the molecular formula C27H29BrN6O4S2 and a molecular weight of 645.61 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 43999152
• Molecular Formula: C27H29BrN6O4S2
• Molecular Weight: 645.61 g/mol
• Exact Mass: 644.09
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C27H29BrN6O4S2/c28-22-6-9-24-25(20-22)39-27(31-24)34(15-3-12-32-16-18-38-19-17-32)26(35)21-4-7-23(8-5-21)40(36,37)33(13-1-10-29)14-2-11-30/h4-9,20H,1-3,12-19H2
• InChIKey: OXOXGHOHTOWMMH-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 130.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.61
LogP ≤ 5	4.25
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-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 43999152) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

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

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(Br)cc3s2)cc1.

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

The InChIKey is OXOXGHOHTOWMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN6O4S2/c28-22-6-9-24-25(20-22)39-27(31-24)34(15-3-12-32-16-18-38-19-17-32)26(35)21-4-7-23(8-5-21)40(36,37)33(13-1-10-29)14-2-11-30/h4-9,20H,1-3,12-19H2.

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 645.61 g/mol, XLogP of 4.25, 12 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-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43999152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).