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

C28H26BrN5O5S2 — CID 44942171

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

N-(6-bromo-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (PubChem CID 44942171) has the molecular formula C28H26BrN5O5S2 and a molecular weight of 656.58 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
• PubChem CID: 44942171
• Molecular Formula: C28H26BrN5O5S2
• Molecular Weight: 656.58 g/mol
• Exact Mass: 655.06
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
• SMILES: CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C28H26BrN5O5S2/c1-32(22-5-3-2-4-6-22)41(38,39)24-14-9-20(10-15-24)27(35)33(28-31-25-16-11-21(29)17-26(25)40-28)30-18-19-7-12-23(13-8-19)34(36)37/h7-18,22H,2-6H2,1H3/b30-18+
• InChIKey: ULEFMVVSPRGMSL-UXHLAJHPSA-N
• XLogP: 6.60
• TPSA: 126.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.58
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (CID 44942171) is N-(6-bromo-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

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

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccc(Br)cc3s2)cc1.

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

The InChIKey is ULEFMVVSPRGMSL-UXHLAJHPSA-N. The full InChI is InChI=1S/C28H26BrN5O5S2/c1-32(22-5-3-2-4-6-22)41(38,39)24-14-9-20(10-15-24)27(35)33(28-31-25-16-11-21(29)17-26(25)40-28)30-18-19-7-12-23(13-8-19)34(36)37/h7-18,22H,2-6H2,1H3/b30-18+.

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

N-(6-bromo-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide has a molecular weight of 656.58 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 44942171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).