(3E)-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-chloroanilino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide

C23H23BrClN7O3S — CID 6218605

About (3E)-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-chloroanilino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide

(3E)-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-chloroanilino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide (PubChem CID 6218605) has the molecular formula C23H23BrClN7O3S and a molecular weight of 592.91 g/mol. Its IUPAC name is (3E)-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-chloroanilino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide.

Molecular Properties

• Compound Name: (3E)-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-chloroanilino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide
• PubChem CID: 6218605
• Molecular Formula: C23H23BrClN7O3S
• Molecular Weight: 592.91 g/mol
• Exact Mass: 591.05
• IUPAC Name: (3E)-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-chloroanilino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide
• SMILES: CCOc1ccc(NS(=O)(=O)c2cc(N/N=C(\C#N)c3nnc4n3CCCCC4)ccc2Cl)cc1Br
• InChI: InChI=1S/C23H23BrClN7O3S/c1-2-35-20-10-8-16(12-17(20)24)31-36(33,34)21-13-15(7-9-18(21)25)27-28-19(14-26)23-30-29-22-6-4-3-5-11-32(22)23/h7-10,12-13,27,31H,2-6,11H2,1H3/b28-19+
• InChIKey: IQBZYRXYMNWXCY-TURZUDJPSA-N
• XLogP: 4.96
• TPSA: 134.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.91
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 (3E)-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-chloroanilino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide?

The IUPAC name of (3E)-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-chloroanilino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide (CID 6218605) is (3E)-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-chloroanilino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide.

What is the SMILES notation for (3E)-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-chloroanilino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide?

The canonical SMILES for (3E)-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-chloroanilino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide is CCOc1ccc(NS(=O)(=O)c2cc(N/N=C(\C#N)c3nnc4n3CCCCC4)ccc2Cl)cc1Br.

What is the InChIKey of (3E)-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-chloroanilino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide?

The InChIKey is IQBZYRXYMNWXCY-TURZUDJPSA-N. The full InChI is InChI=1S/C23H23BrClN7O3S/c1-2-35-20-10-8-16(12-17(20)24)31-36(33,34)21-13-15(7-9-18(21)25)27-28-19(14-26)23-30-29-22-6-4-3-5-11-32(22)23/h7-10,12-13,27,31H,2-6,11H2,1H3/b28-19+.

What are the key properties of (3E)-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-chloroanilino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide?

(3E)-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-chloroanilino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide has a molecular weight of 592.91 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-chloroanilino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide is sourced from PubChem (CID 6218605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).