4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride

C24H26BrClN6O3S2 — CID 44923348

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride

4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (PubChem CID 44923348) has the molecular formula C24H26BrClN6O3S2 and a molecular weight of 626.00 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
• PubChem CID: 44923348
• Molecular Formula: C24H26BrClN6O3S2
• Molecular Weight: 626.00 g/mol
• Exact Mass: 624.04
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
• SMILES: CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1)c1nc2ccc(Br)cc2s1.Cl
• InChI: InChI=1S/C24H25BrN6O3S2.ClH/c1-29(2)15-16-31(24-28-21-10-7-19(25)17-22(21)35-24)23(32)18-5-8-20(9-6-18)36(33,34)30(13-3-11-26)14-4-12-27;/h5-10,17H,3-4,13-16H2,1-2H3;1H
• InChIKey: TYWSLEBTHLSXEN-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 121.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.00
LogP ≤ 5	4.51
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-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (CID 44923348) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.

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

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

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

The InChIKey is TYWSLEBTHLSXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN6O3S2.ClH/c1-29(2)15-16-31(24-28-21-10-7-19(25)17-22(21)35-24)23(32)18-5-8-20(9-6-18)36(33,34)30(13-3-11-26)14-4-12-27;/h5-10,17H,3-4,13-16H2,1-2H3;1H.

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride has a molecular weight of 626.00 g/mol, XLogP of 4.51, 11 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-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 44923348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).