4-[cyclohexyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide

C26H32F2N4O3S2 — CID 43964407

About 4-[cyclohexyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide

4-[cyclohexyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 43964407) has the molecular formula C26H32F2N4O3S2 and a molecular weight of 550.70 g/mol. Its IUPAC name is 4-[cyclohexyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[cyclohexyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
• PubChem CID: 43964407
• Molecular Formula: C26H32F2N4O3S2
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.19
• IUPAC Name: 4-[cyclohexyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
• SMILES: CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1)c1nc2c(F)cc(F)cc2s1
• InChI: InChI=1S/C26H32F2N4O3S2/c1-30(2)14-7-15-32(26-29-24-22(28)16-19(27)17-23(24)36-26)25(33)18-10-12-21(13-11-18)37(34,35)31(3)20-8-5-4-6-9-20/h10-13,16-17,20H,4-9,14-15H2,1-3H3
• InChIKey: ZKBYQNJXBXAGDK-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?

The IUPAC name of 4-[cyclohexyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (CID 43964407) is 4-[cyclohexyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

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

The canonical SMILES for 4-[cyclohexyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1)c1nc2c(F)cc(F)cc2s1.

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

The InChIKey is ZKBYQNJXBXAGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N4O3S2/c1-30(2)14-7-15-32(26-29-24-22(28)16-19(27)17-23(24)36-26)25(33)18-10-12-21(13-11-18)37(34,35)31(3)20-8-5-4-6-9-20/h10-13,16-17,20H,4-9,14-15H2,1-3H3.

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

4-[cyclohexyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 550.70 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclohexyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 43964407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).