(2-amino-2-oxoethyl) 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate

C20H18Cl2N4O6S — CID 25036263

About (2-amino-2-oxoethyl) 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate

(2-amino-2-oxoethyl) 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (PubChem CID 25036263) has the molecular formula C20H18Cl2N4O6S and a molecular weight of 513.36 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: (2-amino-2-oxoethyl) 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
• PubChem CID: 25036263
• Molecular Formula: C20H18Cl2N4O6S
• Molecular Weight: 513.36 g/mol
• Exact Mass: 512.03
• IUPAC Name: (2-amino-2-oxoethyl) 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
• SMILES: Cc1c(NS(=O)(=O)c2cc(C(=O)OCC(N)=O)c(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C20H18Cl2N4O6S/c1-11-18(19(28)26(25(11)2)12-6-4-3-5-7-12)24-33(30,31)16-8-13(14(21)9-15(16)22)20(29)32-10-17(23)27/h3-9,24H,10H2,1-2H3,(H2,23,27)
• InChIKey: PWVJNGTYXYJWGD-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 142.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.36
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?

The IUPAC name of (2-amino-2-oxoethyl) 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (CID 25036263) is (2-amino-2-oxoethyl) 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.

What is the SMILES notation for (2-amino-2-oxoethyl) 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?

The canonical SMILES for (2-amino-2-oxoethyl) 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is Cc1c(NS(=O)(=O)c2cc(C(=O)OCC(N)=O)c(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of (2-amino-2-oxoethyl) 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?

The InChIKey is PWVJNGTYXYJWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O6S/c1-11-18(19(28)26(25(11)2)12-6-4-3-5-7-12)24-33(30,31)16-8-13(14(21)9-15(16)22)20(29)32-10-17(23)27/h3-9,24H,10H2,1-2H3,(H2,23,27).

What are the key properties of (2-amino-2-oxoethyl) 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?

(2-amino-2-oxoethyl) 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate has a molecular weight of 513.36 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-2-oxoethyl) 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is sourced from PubChem (CID 25036263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).