[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate

C28H27N3O7S — CID 5211361

IUPAC[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)C(C)OC(=O)c2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1
InChIInChI=1S/C28H27N3O7S/c1-18-25(27(33)31(30(18)3)22-10-6-5-7-11-22)29-39(35,36)24-12-8-9-21(17-24)28(34)38-19(2)26(32)20-13-15-23(37-4)16-14-20/h5-17,19,29H,1-4H3
InChIKeyZGYGBUOLVSENHU-UHFFFAOYSA-N
MW549.61 g/mol
LogP3.72
Rot. Bonds9

About [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (PubChem CID 5211361) has the molecular formula C28H27N3O7S and a molecular weight of 549.61 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
PubChem CID5211361
Molecular FormulaC28H27N3O7S
Molecular Weight549.61 g/mol
Exact Mass549.16
IUPAC Name[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)C(C)OC(=O)c2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1
InChIInChI=1S/C28H27N3O7S/c1-18-25(27(33)31(30(18)3)22-10-6-5-7-11-22)29-39(35,36)24-12-8-9-21(17-24)28(34)38-19(2)26(32)20-13-15-23(37-4)16-14-20/h5-17,19,29H,1-4H3
InChIKeyZGYGBUOLVSENHU-UHFFFAOYSA-N
XLogP3.72
TPSA125.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?
The IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (CID 5211361) is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.
What is the SMILES notation for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?
The canonical SMILES for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is COc1ccc(C(=O)C(C)OC(=O)c2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?
The InChIKey is ZGYGBUOLVSENHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O7S/c1-18-25(27(33)31(30(18)3)22-10-6-5-7-11-22)29-39(35,36)24-12-8-9-21(17-24)28(34)38-19(2)26(32)20-13-15-23(37-4)16-14-20/h5-17,19,29H,1-4H3.
What are the key properties of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate has a molecular weight of 549.61 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is sourced from PubChem (CID 5211361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).