4-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]benzonitrile

C19H17N3O4S — CID 5329865

IUPAC4-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]benzonitrile
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3ccc(C#N)cc3)o2)c1
InChIInChI=1S/C19H17N3O4S/c1-3-27(23,24)15-8-9-17(25-2)16(10-15)22-19-21-12-18(26-19)14-6-4-13(11-20)5-7-14/h4-10,12H,3H2,1-2H3,(H,21,22)
InChIKeyJABBQOPTTSFZHZ-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.76
Rot. Bonds6

About 4-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]benzonitrile

4-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]benzonitrile (PubChem CID 5329865) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 4-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]benzonitrile
PubChem CID5329865
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name4-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]benzonitrile
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3ccc(C#N)cc3)o2)c1
InChIInChI=1S/C19H17N3O4S/c1-3-27(23,24)15-8-9-17(25-2)16(10-15)22-19-21-12-18(26-19)14-6-4-13(11-20)5-7-14/h4-10,12H,3H2,1-2H3,(H,21,22)
InChIKeyJABBQOPTTSFZHZ-UHFFFAOYSA-N
XLogP3.76
TPSA105.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]benzonitrile?
The IUPAC name of 4-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]benzonitrile (CID 5329865) is 4-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]benzonitrile?
The canonical SMILES for 4-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]benzonitrile is CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3ccc(C#N)cc3)o2)c1.
What is the InChIKey of 4-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]benzonitrile?
The InChIKey is JABBQOPTTSFZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-3-27(23,24)15-8-9-17(25-2)16(10-15)22-19-21-12-18(26-19)14-6-4-13(11-20)5-7-14/h4-10,12H,3H2,1-2H3,(H,21,22).
What are the key properties of 4-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]benzonitrile?
4-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]benzonitrile has a molecular weight of 383.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]benzonitrile is sourced from PubChem (CID 5329865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).