[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate

C21H21N3O6S — CID 2117728

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCc1cccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)Nc3cc(C)on3)ccc2C)c1
InChIInChI=1S/C21H21N3O6S/c1-13-5-4-6-17(9-13)24-31(27,28)18-11-16(8-7-14(18)2)21(26)29-12-20(25)22-19-10-15(3)30-23-19/h4-11,24H,12H2,1-3H3,(H,22,23,25)
InChIKeyWDXDBHDBQZPNAW-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.20
Rot. Bonds7

About [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate (PubChem CID 2117728) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate
PubChem CID2117728
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCc1cccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)Nc3cc(C)on3)ccc2C)c1
InChIInChI=1S/C21H21N3O6S/c1-13-5-4-6-17(9-13)24-31(27,28)18-11-16(8-7-14(18)2)21(26)29-12-20(25)22-19-10-15(3)30-23-19/h4-11,24H,12H2,1-3H3,(H,22,23,25)
InChIKeyWDXDBHDBQZPNAW-UHFFFAOYSA-N
XLogP3.20
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)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 [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate (CID 2117728) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate is Cc1cccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)Nc3cc(C)on3)ccc2C)c1.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate?
The InChIKey is WDXDBHDBQZPNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-13-5-4-6-17(9-13)24-31(27,28)18-11-16(8-7-14(18)2)21(26)29-12-20(25)22-19-10-15(3)30-23-19/h4-11,24H,12H2,1-3H3,(H,22,23,25).
What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate?
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate has a molecular weight of 443.48 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2117728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).