4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide

C28H26F2N4O3S2 — CID 44943496

About 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide

4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide (PubChem CID 44943496) has the molecular formula C28H26F2N4O3S2 and a molecular weight of 568.67 g/mol. Its IUPAC name is 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
• PubChem CID: 44943496
• Molecular Formula: C28H26F2N4O3S2
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.14
• IUPAC Name: 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
• SMILES: CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc(F)cc2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C28H26F2N4O3S2/c1-33(23-5-3-2-4-6-23)39(36,37)24-14-9-20(10-15-24)27(35)34(31-18-19-7-11-21(29)12-8-19)28-32-25-16-13-22(30)17-26(25)38-28/h7-18,23H,2-6H2,1H3/b31-18+
• InChIKey: MFKZUURIHBYEHX-FDAWAROLSA-N
• XLogP: 6.21
• TPSA: 82.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide?

The IUPAC name of 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide (CID 44943496) is 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide.

What is the SMILES notation for 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide?

The canonical SMILES for 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide is CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc(F)cc2)c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide?

The InChIKey is MFKZUURIHBYEHX-FDAWAROLSA-N. The full InChI is InChI=1S/C28H26F2N4O3S2/c1-33(23-5-3-2-4-6-23)39(36,37)24-14-9-20(10-15-24)27(35)34(31-18-19-7-11-21(29)12-8-19)28-32-25-16-13-22(30)17-26(25)38-28/h7-18,23H,2-6H2,1H3/b31-18+.

What are the key properties of 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide?

4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide has a molecular weight of 568.67 g/mol, XLogP of 6.21, 7 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-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide is sourced from PubChem (CID 44943496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).