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

C30H32N4O5S2 — CID 44946014

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

4-[cyclohexyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (PubChem CID 44946014) has the molecular formula C30H32N4O5S2 and a molecular weight of 592.74 g/mol. Its IUPAC name is 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
• PubChem CID: 44946014
• Molecular Formula: C30H32N4O5S2
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.18
• IUPAC Name: 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
• SMILES: COc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)c2nc3ccc(OC)cc3s2)cc1
• InChI: InChI=1S/C30H32N4O5S2/c1-33(23-7-5-4-6-8-23)41(36,37)26-16-11-22(12-17-26)29(35)34(31-20-21-9-13-24(38-2)14-10-21)30-32-27-18-15-25(39-3)19-28(27)40-30/h9-20,23H,4-8H2,1-3H3/b31-20+
• InChIKey: INBPKFRJWPTHQR-AJBULDERSA-N
• XLogP: 5.95
• TPSA: 101.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?

The IUPAC name of 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (CID 44946014) is 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.

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

The canonical SMILES for 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is COc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)c2nc3ccc(OC)cc3s2)cc1.

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

The InChIKey is INBPKFRJWPTHQR-AJBULDERSA-N. The full InChI is InChI=1S/C30H32N4O5S2/c1-33(23-7-5-4-6-8-23)41(36,37)26-16-11-22(12-17-26)29(35)34(31-20-21-9-13-24(38-2)14-10-21)30-32-27-18-15-25(39-3)19-28(27)40-30/h9-20,23H,4-8H2,1-3H3/b31-20+.

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

4-[cyclohexyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 592.74 g/mol, XLogP of 5.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclohexyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44946014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).