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

C27H20Br2N6O3S2 — CID 44941540

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide (PubChem CID 44941540) has the molecular formula C27H20Br2N6O3S2 and a molecular weight of 700.44 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide
• PubChem CID: 44941540
• Molecular Formula: C27H20Br2N6O3S2
• Molecular Weight: 700.44 g/mol
• Exact Mass: 697.94
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide
• SMILES: N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc(Br)cc2)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C27H20Br2N6O3S2/c28-21-7-3-19(4-8-21)18-32-35(27-33-24-12-9-22(29)17-25(24)39-27)26(36)20-5-10-23(11-6-20)40(37,38)34(15-1-13-30)16-2-14-31/h3-12,17-18H,1-2,15-16H2/b32-18+
• InChIKey: SFLMPYUMLLBKJF-KCSSXMTESA-N
• XLogP: 6.32
• TPSA: 130.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.44
LogP ≤ 5	6.32
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-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide (CID 44941540) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide.

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

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide is N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc(Br)cc2)c2nc3ccc(Br)cc3s2)cc1.

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

The InChIKey is SFLMPYUMLLBKJF-KCSSXMTESA-N. The full InChI is InChI=1S/C27H20Br2N6O3S2/c28-21-7-3-19(4-8-21)18-32-35(27-33-24-12-9-22(29)17-25(24)39-27)26(36)20-5-10-23(11-6-20)40(37,38)34(15-1-13-30)16-2-14-31/h3-12,17-18H,1-2,15-16H2/b32-18+.

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide has a molecular weight of 700.44 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide is sourced from PubChem (CID 44941540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).