methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylsulfonylanilino)benzoate

C20H20N2O5S — CID 90375101

IUPACmethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylsulfonylanilino)benzoate
SMILESCOC(=O)c1cc(-c2c(C)noc2C)ccc1Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H20N2O5S/c1-12-19(13(2)27-22-12)14-5-10-18(17(11-14)20(23)26-3)21-15-6-8-16(9-7-15)28(4,24)25/h5-11,21H,1-4H3
InChIKeyMGLHIHDAADZCFO-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.89
Rot. Bonds5

About methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylsulfonylanilino)benzoate

methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylsulfonylanilino)benzoate (PubChem CID 90375101) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylsulfonylanilino)benzoate.

Molecular Properties

Compound Namemethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylsulfonylanilino)benzoate
PubChem CID90375101
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Namemethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylsulfonylanilino)benzoate
SMILESCOC(=O)c1cc(-c2c(C)noc2C)ccc1Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H20N2O5S/c1-12-19(13(2)27-22-12)14-5-10-18(17(11-14)20(23)26-3)21-15-6-8-16(9-7-15)28(4,24)25/h5-11,21H,1-4H3
InChIKeyMGLHIHDAADZCFO-UHFFFAOYSA-N
XLogP3.89
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylsulfonylanilino)benzoate with MolForge

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Related Compounds

methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylsulfonylphenyl)methyl]benzoate
CID 157389032
3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methylsulfonylanilino)benzoic acid
CID 90375881
methyl 4-[2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]benzoate
CID 167061902
methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylphenyl)methyl]benzoate
CID 147155433
methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate
CID 101483431
3-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylsulfonyl-9H-fluorene-1-carboxylic acid
CID 157327775
N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-methylbenzenesulfonamide
CID 165343462
4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-fluoro-2-methylphenyl)benzenesulfonamide
CID 53054416
methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1-hydroxy-2-methylbutyl)amino]benzoate
CID 123508949
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]benzonitrile
CID 155187782
methyl 3-[[2-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]amino]benzoate
CID 118196395
4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(3-methoxyphenyl)benzenesulfonamide
CID 53054335

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylsulfonylanilino)benzoate?
The IUPAC name of methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylsulfonylanilino)benzoate (CID 90375101) is methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylsulfonylanilino)benzoate.
What is the SMILES notation for methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylsulfonylanilino)benzoate?
The canonical SMILES for methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylsulfonylanilino)benzoate is COC(=O)c1cc(-c2c(C)noc2C)ccc1Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylsulfonylanilino)benzoate?
The InChIKey is MGLHIHDAADZCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-12-19(13(2)27-22-12)14-5-10-18(17(11-14)20(23)26-3)21-15-6-8-16(9-7-15)28(4,24)25/h5-11,21H,1-4H3.
What are the key properties of methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylsulfonylanilino)benzoate?
methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylsulfonylanilino)benzoate has a molecular weight of 400.46 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylsulfonylanilino)benzoate is sourced from PubChem (CID 90375101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).