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

C25H34ClFN4O3S2 — CID 44929857

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

4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44929857) has the molecular formula C25H34ClFN4O3S2 and a molecular weight of 557.16 g/mol. Its IUPAC name is 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44929857
• Molecular Formula: C25H34ClFN4O3S2
• Molecular Weight: 557.16 g/mol
• Exact Mass: 556.17
• IUPAC Name: 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(F)cc3s2)cc1.Cl
• InChI: InChI=1S/C25H33FN4O3S2.ClH/c1-5-7-16-29(6-2)35(32,33)21-12-9-19(10-13-21)24(31)30(17-8-15-28(3)4)25-27-22-14-11-20(26)18-23(22)34-25;/h9-14,18H,5-8,15-17H2,1-4H3;1H
• InChIKey: UOWSBSBOHQDACC-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.16
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44929857) is 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(F)cc3s2)cc1.Cl.

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

The InChIKey is UOWSBSBOHQDACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O3S2.ClH/c1-5-7-16-29(6-2)35(32,33)21-12-9-19(10-13-21)24(31)30(17-8-15-28(3)4)25-27-22-14-11-20(26)18-23(22)34-25;/h9-14,18H,5-8,15-17H2,1-4H3;1H.

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

4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 557.16 g/mol, XLogP of 5.27, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44929857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).