(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate

C23H20N4O5S — CID 46641533

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate (PubChem CID 46641533) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
• PubChem CID: 46641533
• Molecular Formula: C23H20N4O5S
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.12
• IUPAC Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
• SMILES: Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCn3nnc4ccccc4c3=O)c2)c1
• InChI: InChI=1S/C23H20N4O5S/c1-15-6-5-7-17(12-15)25-33(30,31)18-11-10-16(2)20(13-18)23(29)32-14-27-22(28)19-8-3-4-9-21(19)24-26-27/h3-13,25H,14H2,1-2H3
• InChIKey: HIBXUOAECJHZJG-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 120.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.50
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate?

The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate (CID 46641533) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate.

What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate?

The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate is Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCn3nnc4ccccc4c3=O)c2)c1.

What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate?

The InChIKey is HIBXUOAECJHZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-15-6-5-7-17(12-15)25-33(30,31)18-11-10-16(2)20(13-18)23(29)32-14-27-22(28)19-8-3-4-9-21(19)24-26-27/h3-13,25H,14H2,1-2H3.

What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate?

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate has a molecular weight of 464.50 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 46641533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).