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

C27H30N6O4S2 — CID 43998457

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

N-(1,3-benzothiazol-2-yl)-4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43998457) has the molecular formula C27H30N6O4S2 and a molecular weight of 566.71 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 43998457
• Molecular Formula: C27H30N6O4S2
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.18
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C27H30N6O4S2/c28-12-3-15-32(16-4-13-29)39(35,36)23-10-8-22(9-11-23)26(34)33(17-5-14-31-18-20-37-21-19-31)27-30-24-6-1-2-7-25(24)38-27/h1-2,6-11H,3-5,14-21H2
• InChIKey: MJEBNTDMXFFSNZ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 130.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 43998457) is N-(1,3-benzothiazol-2-yl)-4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide.

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

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide is N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccccc3s2)cc1.

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

The InChIKey is MJEBNTDMXFFSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S2/c28-12-3-15-32(16-4-13-29)39(35,36)23-10-8-22(9-11-23)26(34)33(17-5-14-31-18-20-37-21-19-31)27-30-24-6-1-2-7-25(24)38-27/h1-2,6-11H,3-5,14-21H2.

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

N-(1,3-benzothiazol-2-yl)-4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 566.71 g/mol, XLogP of 3.48, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43998457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).