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

C26H30ClFN6O3S2 — CID 44926125

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44926125) has the molecular formula C26H30ClFN6O3S2 and a molecular weight of 593.15 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44926125
• Molecular Formula: C26H30ClFN6O3S2
• Molecular Weight: 593.15 g/mol
• Exact Mass: 592.15
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1)c1nc2c(F)cccc2s1.Cl
• InChI: InChI=1S/C26H29FN6O3S2.ClH/c1-3-31(4-2)18-19-33(26-30-24-22(27)8-5-9-23(24)37-26)25(34)20-10-12-21(13-11-20)38(35,36)32(16-6-14-28)17-7-15-29;/h5,8-13H,3-4,6-7,16-19H2,1-2H3;1H
• InChIKey: KYOWWSPTAZAFSD-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 121.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.15
LogP ≤ 5	4.66
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-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44926125) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1)c1nc2c(F)cccc2s1.Cl.

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

The InChIKey is KYOWWSPTAZAFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O3S2.ClH/c1-3-31(4-2)18-19-33(26-30-24-22(27)8-5-9-23(24)37-26)25(34)20-10-12-21(13-11-20)38(35,36)32(16-6-14-28)17-7-15-29;/h5,8-13H,3-4,6-7,16-19H2,1-2H3;1H.

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 593.15 g/mol, XLogP of 4.66, 13 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-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44926125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).