4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide

C30H24Br2N4O3S2 — CID 44941588

About 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide

4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide (PubChem CID 44941588) has the molecular formula C30H24Br2N4O3S2 and a molecular weight of 712.49 g/mol. Its IUPAC name is 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide
• PubChem CID: 44941588
• Molecular Formula: C30H24Br2N4O3S2
• Molecular Weight: 712.49 g/mol
• Exact Mass: 709.97
• IUPAC Name: 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide
• SMILES: CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc(Br)cc2)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C30H24Br2N4O3S2/c1-2-35(20-22-6-4-3-5-7-22)41(38,39)26-15-10-23(11-16-26)29(37)36(33-19-21-8-12-24(31)13-9-21)30-34-27-17-14-25(32)18-28(27)40-30/h3-19H,2,20H2,1H3/b33-19+
• InChIKey: FOEGZFLKROUNCC-HNSNBQBZSA-N
• XLogP: 7.71
• TPSA: 82.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.49
LogP ≤ 5	7.71
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-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide?

The IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide (CID 44941588) is 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide.

What is the SMILES notation for 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide?

The canonical SMILES for 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc(Br)cc2)c2nc3ccc(Br)cc3s2)cc1.

What is the InChIKey of 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide?

The InChIKey is FOEGZFLKROUNCC-HNSNBQBZSA-N. The full InChI is InChI=1S/C30H24Br2N4O3S2/c1-2-35(20-22-6-4-3-5-7-22)41(38,39)26-15-10-23(11-16-26)29(37)36(33-19-21-8-12-24(31)13-9-21)30-34-27-17-14-25(32)18-28(27)40-30/h3-19H,2,20H2,1H3/b33-19+.

What are the key properties of 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide?

4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide has a molecular weight of 712.49 g/mol, XLogP of 7.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide is sourced from PubChem (CID 44941588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).