2-[3-[2-chloro-3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonylphenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile

C20H19ClN2O6S — CID 22572653

IUPAC2-[3-[2-chloro-3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonylphenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
SMILESCCS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1C1=NOC(CC#N)C1
InChIInChI=1S/C20H19ClN2O6S/c1-2-30(27,28)16-7-6-12(20(26)18-14(24)4-3-5-15(18)25)19(21)17(16)13-10-11(8-9-22)29-23-13/h6-7,11,18H,2-5,8,10H2,1H3
InChIKeyXTOAYYCSCPQSDM-UHFFFAOYSA-N
MW450.90 g/mol
LogP2.66
Rot. Bonds6

About 2-[3-[2-chloro-3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonylphenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile

2-[3-[2-chloro-3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonylphenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile (PubChem CID 22572653) has the molecular formula C20H19ClN2O6S and a molecular weight of 450.90 g/mol. Its IUPAC name is 2-[3-[2-chloro-3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonylphenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[2-chloro-3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonylphenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
PubChem CID22572653
Molecular FormulaC20H19ClN2O6S
Molecular Weight450.90 g/mol
Exact Mass450.07
IUPAC Name2-[3-[2-chloro-3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonylphenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
SMILESCCS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1C1=NOC(CC#N)C1
InChIInChI=1S/C20H19ClN2O6S/c1-2-30(27,28)16-7-6-12(20(26)18-14(24)4-3-5-15(18)25)19(21)17(16)13-10-11(8-9-22)29-23-13/h6-7,11,18H,2-5,8,10H2,1H3
InChIKeyXTOAYYCSCPQSDM-UHFFFAOYSA-N
XLogP2.66
TPSA130.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.90
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-chloro-3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonylphenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-[2-chloro-3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonylphenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile (CID 22572653) is 2-[3-[2-chloro-3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonylphenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-[2-chloro-3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonylphenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-[2-chloro-3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonylphenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile is CCS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1C1=NOC(CC#N)C1.
What is the InChIKey of 2-[3-[2-chloro-3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonylphenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile?
The InChIKey is XTOAYYCSCPQSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O6S/c1-2-30(27,28)16-7-6-12(20(26)18-14(24)4-3-5-15(18)25)19(21)17(16)13-10-11(8-9-22)29-23-13/h6-7,11,18H,2-5,8,10H2,1H3.
What are the key properties of 2-[3-[2-chloro-3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonylphenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile?
2-[3-[2-chloro-3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonylphenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile has a molecular weight of 450.90 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-chloro-3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonylphenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile is sourced from PubChem (CID 22572653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).