3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylsulfonyl]benzonitrile

C12H12N2O4S — CID 71852778

IUPAC3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCN2CCOC2=O)c1
InChIInChI=1S/C12H12N2O4S/c13-9-10-2-1-3-11(8-10)19(16,17)7-5-14-4-6-18-12(14)15/h1-3,8H,4-7H2
InChIKeyPKADDCADOKXSKK-UHFFFAOYSA-N
MW280.30 g/mol
LogP0.78
Rot. Bonds4

About 3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylsulfonyl]benzonitrile

3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylsulfonyl]benzonitrile (PubChem CID 71852778) has the molecular formula C12H12N2O4S and a molecular weight of 280.30 g/mol. Its IUPAC name is 3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylsulfonyl]benzonitrile
PubChem CID71852778
Molecular FormulaC12H12N2O4S
Molecular Weight280.30 g/mol
Exact Mass280.05
IUPAC Name3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCN2CCOC2=O)c1
InChIInChI=1S/C12H12N2O4S/c13-9-10-2-1-3-11(8-10)19(16,17)7-5-14-4-6-18-12(14)15/h1-3,8H,4-7H2
InChIKeyPKADDCADOKXSKK-UHFFFAOYSA-N
XLogP0.78
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylsulfonyl]benzonitrile (CID 71852778) is 3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylsulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)CCN2CCOC2=O)c1.
What is the InChIKey of 3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylsulfonyl]benzonitrile?
The InChIKey is PKADDCADOKXSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c13-9-10-2-1-3-11(8-10)19(16,17)7-5-14-4-6-18-12(14)15/h1-3,8H,4-7H2.
What are the key properties of 3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylsulfonyl]benzonitrile?
3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylsulfonyl]benzonitrile has a molecular weight of 280.30 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 71852778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).