4-[bis(2-methylpropyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide

C31H35BrN4O4S2 — CID 44941648

About 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide

4-[bis(2-methylpropyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide (PubChem CID 44941648) has the molecular formula C31H35BrN4O4S2 and a molecular weight of 671.68 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide
• PubChem CID: 44941648
• Molecular Formula: C31H35BrN4O4S2
• Molecular Weight: 671.68 g/mol
• Exact Mass: 670.13
• IUPAC Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide
• SMILES: CCOc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C31H35BrN4O4S2/c1-6-40-26-12-7-23(8-13-26)18-33-36(31-34-28-16-11-25(32)17-29(28)41-31)30(37)24-9-14-27(15-10-24)42(38,39)35(19-21(2)3)20-22(4)5/h7-18,21-22H,6,19-20H2,1-5H3/b33-18+
• InChIKey: TZCOALJBVQTWQJ-DPNNOFEESA-N
• XLogP: 7.44
• TPSA: 92.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.68
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[bis(2-methylpropyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide?

The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide (CID 44941648) is 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide.

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

The canonical SMILES for 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide is CCOc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)c2nc3ccc(Br)cc3s2)cc1.

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

The InChIKey is TZCOALJBVQTWQJ-DPNNOFEESA-N. The full InChI is InChI=1S/C31H35BrN4O4S2/c1-6-40-26-12-7-23(8-13-26)18-33-36(31-34-28-16-11-25(32)17-29(28)41-31)30(37)24-9-14-27(15-10-24)42(38,39)35(19-21(2)3)20-22(4)5/h7-18,21-22H,6,19-20H2,1-5H3/b33-18+.

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

4-[bis(2-methylpropyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide has a molecular weight of 671.68 g/mol, XLogP of 7.44, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44941648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).