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

C31H27N5O6S2 — CID 44945827

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

4-[benzyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (PubChem CID 44945827) has the molecular formula C31H27N5O6S2 and a molecular weight of 629.72 g/mol. Its IUPAC name is 4-[benzyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
• PubChem CID: 44945827
• Molecular Formula: C31H27N5O6S2
• Molecular Weight: 629.72 g/mol
• Exact Mass: 629.14
• IUPAC Name: 4-[benzyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
• SMILES: CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccc(OC)cc3s2)cc1
• InChI: InChI=1S/C31H27N5O6S2/c1-3-34(21-23-7-5-4-6-8-23)44(40,41)27-16-11-24(12-17-27)30(37)35(32-20-22-9-13-25(14-10-22)36(38)39)31-33-28-18-15-26(42-2)19-29(28)43-31/h4-20H,3,21H2,1-2H3/b32-20+
• InChIKey: HCIQDRNGPXULGK-UZWMFBFFSA-N
• XLogP: 6.10
• TPSA: 135.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.72
LogP ≤ 5	6.10
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-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?

The IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (CID 44945827) is 4-[benzyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

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

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

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

The InChIKey is HCIQDRNGPXULGK-UZWMFBFFSA-N. The full InChI is InChI=1S/C31H27N5O6S2/c1-3-34(21-23-7-5-4-6-8-23)44(40,41)27-16-11-24(12-17-27)30(37)35(32-20-22-9-13-25(14-10-22)36(38)39)31-33-28-18-15-26(42-2)19-29(28)43-31/h4-20H,3,21H2,1-2H3/b32-20+.

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

4-[benzyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide has a molecular weight of 629.72 g/mol, XLogP of 6.10, 11 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-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 44945827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).