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

C21H21N3O6S — CID 2122131

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)no1
InChIInChI=1S/C21H21N3O6S/c1-13-4-9-18(10-14(13)2)31(27,28)24-17-7-5-16(6-8-17)21(26)29-12-20(25)22-19-11-15(3)30-23-19/h4-11,24H,12H2,1-3H3,(H,22,23,25)
InChIKeyYDOUIRNPCKIDOJ-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.20
Rot. Bonds7

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

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate (PubChem CID 2122131) 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-[(3,4-dimethylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
PubChem CID2122131
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)no1
InChIInChI=1S/C21H21N3O6S/c1-13-4-9-18(10-14(13)2)31(27,28)24-17-7-5-16(6-8-17)21(26)29-12-20(25)22-19-11-15(3)30-23-19/h4-11,24H,12H2,1-3H3,(H,22,23,25)
InChIKeyYDOUIRNPCKIDOJ-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-[(3,4-dimethylphenyl)sulfonylamino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 2514844
2-[(5-Methyl-3-isoxazolyl)amino]-2-oxoethyl 3-[[(4-methoxyphenyl)amino]sulfonyl]benzoate
CID 2098151
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2116404
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 2116681
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2117728
2-(5-methylisoxazol-3-ylamino)-2-oxoethyl 2-methyl-5-(N-m-tolylsulfamoyl)benzoate
CID 2117743
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
CID 2551337
5-[(2-methoxyphenyl)sulfamoyl]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 2344220
4-[(2-Methoxyphenyl)-methylsulfamoyl]benzoic acid [2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl] ester
CID 2115687
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2116601
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2118027
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 2483085

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate (CID 2122131) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate is Cc1cc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)no1.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate?
The InChIKey is YDOUIRNPCKIDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-13-4-9-18(10-14(13)2)31(27,28)24-17-7-5-16(6-8-17)21(26)29-12-20(25)22-19-11-15(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-[(3,4-dimethylphenyl)sulfonylamino]benzoate?
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]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-[(3,4-dimethylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2122131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).