4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

C28H22BrN5O5S3 — CID 44942470

About 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 44942470) has the molecular formula C28H22BrN5O5S3 and a molecular weight of 684.62 g/mol. Its IUPAC name is 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
• PubChem CID: 44942470
• Molecular Formula: C28H22BrN5O5S3
• Molecular Weight: 684.62 g/mol
• Exact Mass: 683.00
• IUPAC Name: 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
• SMILES: CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])s2)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C28H22BrN5O5S3/c1-2-32(18-19-6-4-3-5-7-19)42(38,39)23-12-8-20(9-13-23)27(35)33(30-17-22-11-15-26(40-22)34(36)37)28-31-24-14-10-21(29)16-25(24)41-28/h3-17H,2,18H2,1H3/b30-17+
• InChIKey: GVBQKBKGFRXQIF-OCSSWDANSA-N
• XLogP: 6.92
• TPSA: 126.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.62
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?

The IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 44942470) is 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

What is the SMILES notation for 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?

The canonical SMILES for 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])s2)c2nc3ccc(Br)cc3s2)cc1.

What is the InChIKey of 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?

The InChIKey is GVBQKBKGFRXQIF-OCSSWDANSA-N. The full InChI is InChI=1S/C28H22BrN5O5S3/c1-2-32(18-19-6-4-3-5-7-19)42(38,39)23-12-8-20(9-13-23)27(35)33(30-17-22-11-15-26(40-22)34(36)37)28-31-24-14-10-21(29)16-25(24)41-28/h3-17H,2,18H2,1H3/b30-17+.

What are the key properties of 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?

4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 684.62 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 9 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)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44942470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).