[2-[benzyl(ethyl)amino]-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate

C30H32N4O6S — CID 2463328

About [2-[benzyl(ethyl)amino]-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate

[2-[benzyl(ethyl)amino]-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate (PubChem CID 2463328) has the molecular formula C30H32N4O6S and a molecular weight of 576.68 g/mol. Its IUPAC name is [2-[benzyl(ethyl)amino]-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate.

Molecular Properties

• Compound Name: [2-[benzyl(ethyl)amino]-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate
• PubChem CID: 2463328
• Molecular Formula: C30H32N4O6S
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.20
• IUPAC Name: [2-[benzyl(ethyl)amino]-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate
• SMILES: CCN(Cc1ccccc1)C(=O)COC(=O)c1cc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1C
• InChI: InChI=1S/C30H32N4O6S/c1-5-33(19-23-12-8-6-9-13-23)27(35)20-40-30(37)26-18-25(17-16-21(26)2)41(38,39)31-28-22(3)32(4)34(29(28)36)24-14-10-7-11-15-24/h6-18,31H,5,19-20H2,1-4H3
• InChIKey: KMDYMWATQRHZIU-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 119.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate (CID 2463328) is [2-[benzyl(ethyl)amino]-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate.

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

The canonical SMILES for [2-[benzyl(ethyl)amino]-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate is CCN(Cc1ccccc1)C(=O)COC(=O)c1cc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1C.

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

The InChIKey is KMDYMWATQRHZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O6S/c1-5-33(19-23-12-8-6-9-13-23)27(35)20-40-30(37)26-18-25(17-16-21(26)2)41(38,39)31-28-22(3)32(4)34(29(28)36)24-14-10-7-11-15-24/h6-18,31H,5,19-20H2,1-4H3.

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

[2-[benzyl(ethyl)amino]-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate has a molecular weight of 576.68 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[benzyl(ethyl)amino]-2-oxoethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 2463328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).