[2-(4-ethylphenyl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate

C18H22N2O6S — CID 8614503

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
SMILESCCc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C18H22N2O6S/c1-4-14-5-7-15(8-6-14)16(21)11-25-17(22)9-10-19-27(23,24)18-12(2)20-26-13(18)3/h5-8,19H,4,9-11H2,1-3H3
InChIKeyOIRZPDVCDYSLBD-UHFFFAOYSA-N
MW394.45 g/mol
LogP1.95
Rot. Bonds9

About [2-(4-ethylphenyl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate

[2-(4-ethylphenyl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate (PubChem CID 8614503) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
PubChem CID8614503
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
SMILESCCc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C18H22N2O6S/c1-4-14-5-7-15(8-6-14)16(21)11-25-17(22)9-10-19-27(23,24)18-12(2)20-26-13(18)3/h5-8,19H,4,9-11H2,1-3H3
InChIKeyOIRZPDVCDYSLBD-UHFFFAOYSA-N
XLogP1.95
TPSA115.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614532
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614486
[2-(4-ethylphenyl)-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 30666166
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614434
(2,6-dichlorophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614385
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]acetate
CID 8737234
1,3-benzothiazol-2-ylmethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614518
ethyl 4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]acetyl]oxybenzoate
CID 9455723
3,5-dimethyl-N-[2-(4-propylphenyl)ethyl]-1,2-oxazole-4-sulfonamide
CID 110787816
phenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 7978357
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]-4-methylbenzamide
CID 108570686
ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate
CID 7400931

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate (CID 8614503) is [2-(4-ethylphenyl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate is CCc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2c(C)noc2C)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
The InChIKey is OIRZPDVCDYSLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S/c1-4-14-5-7-15(8-6-14)16(21)11-25-17(22)9-10-19-27(23,24)18-12(2)20-26-13(18)3/h5-8,19H,4,9-11H2,1-3H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
[2-(4-ethylphenyl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate has a molecular weight of 394.45 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate is sourced from PubChem (CID 8614503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).