4-(diethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

C25H31FN4O4S2 — CID 43999090

About 4-(diethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

4-(diethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43999090) has the molecular formula C25H31FN4O4S2 and a molecular weight of 534.68 g/mol. Its IUPAC name is 4-(diethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-(diethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 43999090
• Molecular Formula: C25H31FN4O4S2
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.18
• IUPAC Name: 4-(diethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: CCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C25H31FN4O4S2/c1-3-29(4-2)36(32,33)21-9-6-19(7-10-21)24(31)30(13-5-12-28-14-16-34-17-15-28)25-27-22-11-8-20(26)18-23(22)35-25/h6-11,18H,3-5,12-17H2,1-2H3
• InChIKey: LMKBQMYMDRSXDN-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(diethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 4-(diethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 43999090) is 4-(diethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 4-(diethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 4-(diethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of 4-(diethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is LMKBQMYMDRSXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O4S2/c1-3-29(4-2)36(32,33)21-9-6-19(7-10-21)24(31)30(13-5-12-28-14-16-34-17-15-28)25-27-22-11-8-20(26)18-23(22)35-25/h6-11,18H,3-5,12-17H2,1-2H3.

What are the key properties of 4-(diethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

4-(diethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 534.68 g/mol, XLogP of 3.84, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(diethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43999090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).