4-[benzyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide

C33H32N4O7S2 — CID 44945473

About 4-[benzyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide

4-[benzyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (PubChem CID 44945473) has the molecular formula C33H32N4O7S2 and a molecular weight of 660.77 g/mol. Its IUPAC name is 4-[benzyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
• PubChem CID: 44945473
• Molecular Formula: C33H32N4O7S2
• Molecular Weight: 660.77 g/mol
• Exact Mass: 660.17
• IUPAC Name: 4-[benzyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
• SMILES: COc1ccc2nc(N(/N=C/c3cc(OC)c(OC)c(OC)c3)C(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)sc2c1
• InChI: InChI=1S/C33H32N4O7S2/c1-36(21-22-9-7-6-8-10-22)46(39,40)26-14-11-24(12-15-26)32(38)37(33-35-27-16-13-25(41-2)19-30(27)45-33)34-20-23-17-28(42-3)31(44-5)29(18-23)43-4/h6-20H,21H2,1-5H3/b34-20+
• InChIKey: VOGSSGYMFKWQJL-QXUDOOCXSA-N
• XLogP: 5.83
• TPSA: 119.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.77
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?

The IUPAC name of 4-[benzyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (CID 44945473) is 4-[benzyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

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

The canonical SMILES for 4-[benzyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is COc1ccc2nc(N(/N=C/c3cc(OC)c(OC)c(OC)c3)C(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)sc2c1.

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

The InChIKey is VOGSSGYMFKWQJL-QXUDOOCXSA-N. The full InChI is InChI=1S/C33H32N4O7S2/c1-36(21-22-9-7-6-8-10-22)46(39,40)26-14-11-24(12-15-26)32(38)37(33-35-27-16-13-25(41-2)19-30(27)45-33)34-20-23-17-28(42-3)31(44-5)29(18-23)43-4/h6-20H,21H2,1-5H3/b34-20+.

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

4-[benzyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 660.77 g/mol, XLogP of 5.83, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44945473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).