(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate

C27H24N6O6S — CID 25039516

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate (PubChem CID 25039516) has the molecular formula C27H24N6O6S and a molecular weight of 560.59 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate.

Molecular Properties

• Compound Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate
• PubChem CID: 25039516
• Molecular Formula: C27H24N6O6S
• Molecular Weight: 560.59 g/mol
• Exact Mass: 560.15
• IUPAC Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate
• SMILES: Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)OCn1nnc2ccccc2c1=O
• InChI: InChI=1S/C27H24N6O6S/c1-17-13-14-20(15-22(17)27(36)39-16-32-25(34)21-11-7-8-12-23(21)28-30-32)40(37,38)29-24-18(2)31(3)33(26(24)35)19-9-5-4-6-10-19/h4-15,29H,16H2,1-3H3
• InChIKey: DGRZPOAMQSLXEF-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 147.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.59
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate (CID 25039516) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate.

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

The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate is Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)OCn1nnc2ccccc2c1=O.

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

The InChIKey is DGRZPOAMQSLXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O6S/c1-17-13-14-20(15-22(17)27(36)39-16-32-25(34)21-11-7-8-12-23(21)28-30-32)40(37,38)29-24-18(2)31(3)33(26(24)35)19-9-5-4-6-10-19/h4-15,29H,16H2,1-3H3.

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

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate has a molecular weight of 560.59 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 25039516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).