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

C25H28ClFN6O3S2 — CID 44929824

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44929824) has the molecular formula C25H28ClFN6O3S2 and a molecular weight of 579.12 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44929824
• Molecular Formula: C25H28ClFN6O3S2
• Molecular Weight: 579.12 g/mol
• Exact Mass: 578.13
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1)c1nc2ccc(F)cc2s1.Cl
• InChI: InChI=1S/C25H27FN6O3S2.ClH/c1-30(2)14-5-17-32(25-29-22-11-8-20(26)18-23(22)36-25)24(33)19-6-9-21(10-7-19)37(34,35)31(15-3-12-27)16-4-13-28;/h6-11,18H,3-5,14-17H2,1-2H3;1H
• InChIKey: XXNVRWMPCRCCDC-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 121.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.12
LogP ≤ 5	4.27
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-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44929824) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

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

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

The InChIKey is XXNVRWMPCRCCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3S2.ClH/c1-30(2)14-5-17-32(25-29-22-11-8-20(26)18-23(22)36-25)24(33)19-6-9-21(10-7-19)37(34,35)31(15-3-12-27)16-4-13-28;/h6-11,18H,3-5,14-17H2,1-2H3;1H.

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 579.12 g/mol, XLogP of 4.27, 12 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-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44929824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).