ethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate

C14H16N2O5S — CID 8823800

IUPACethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2c(C)noc2C)c1
InChIInChI=1S/C14H16N2O5S/c1-4-20-14(17)11-6-5-7-12(8-11)16-22(18,19)13-9(2)15-21-10(13)3/h5-8,16H,4H2,1-3H3
InChIKeyZDIDHBLKYYKFAO-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.27
Rot. Bonds5

About ethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate

ethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate (PubChem CID 8823800) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is ethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate
PubChem CID8823800
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Nameethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2c(C)noc2C)c1
InChIInChI=1S/C14H16N2O5S/c1-4-20-14(17)11-6-5-7-12(8-11)16-22(18,19)13-9(2)15-21-10(13)3/h5-8,16H,4H2,1-3H3
InChIKeyZDIDHBLKYYKFAO-UHFFFAOYSA-N
XLogP2.27
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate?
The IUPAC name of ethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate (CID 8823800) is ethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate is CCOC(=O)c1cccc(NS(=O)(=O)c2c(C)noc2C)c1.
What is the InChIKey of ethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate?
The InChIKey is ZDIDHBLKYYKFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-4-20-14(17)11-6-5-7-12(8-11)16-22(18,19)13-9(2)15-21-10(13)3/h5-8,16H,4H2,1-3H3.
What are the key properties of ethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate?
ethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate has a molecular weight of 324.36 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate is sourced from PubChem (CID 8823800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).