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

C27H26N4O6S — CID 2342525

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

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 2342525) has the molecular formula C27H26N4O6S and a molecular weight of 534.59 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
• PubChem CID: 2342525
• Molecular Formula: C27H26N4O6S
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.16
• IUPAC Name: [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
• SMILES: Cc1c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C27H26N4O6S/c1-19-25(26(33)31(29(19)2)22-14-8-5-9-15-22)28-24(32)18-37-27(34)20-11-10-16-23(17-20)38(35,36)30(3)21-12-6-4-7-13-21/h4-17H,18H2,1-3H3,(H,28,32)
• InChIKey: ZIOULTMTCITIJM-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 119.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (CID 2342525) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.

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

The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is Cc1c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is ZIOULTMTCITIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O6S/c1-19-25(26(33)31(29(19)2)22-14-8-5-9-15-22)28-24(32)18-37-27(34)20-11-10-16-23(17-20)38(35,36)30(3)21-12-6-4-7-13-21/h4-17H,18H2,1-3H3,(H,28,32).

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

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 534.59 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2342525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).