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

C25H27FN6O3S2 — CID 43963584

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43963584) has the molecular formula C25H27FN6O3S2 and a molecular weight of 542.66 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43963584
• Molecular Formula: C25H27FN6O3S2
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.16
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
• SMILES: CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C25H27FN6O3S2/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
• InChIKey: NSGVFIPQUHLQAK-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 121.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	3.85
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?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (CID 43963584) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.

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

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

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

The InChIKey is NSGVFIPQUHLQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3S2/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.

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 542.66 g/mol, XLogP of 3.85, 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 is sourced from PubChem (CID 43963584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).