tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate

C13H16N2O4S — CID 116688148

IUPACtert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)Cc1ccnc(C#N)c1
InChIInChI=1S/C13H16N2O4S/c1-13(2,3)19-12(16)9-20(17,18)8-10-4-5-15-11(6-10)7-14/h4-6H,8-9H2,1-3H3
InChIKeyYWWFYDMSJVGSEY-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.21
Rot. Bonds4

About tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate

tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate (PubChem CID 116688148) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate
PubChem CID116688148
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Nametert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)Cc1ccnc(C#N)c1
InChIInChI=1S/C13H16N2O4S/c1-13(2,3)19-12(16)9-20(17,18)8-10-4-5-15-11(6-10)7-14/h4-6H,8-9H2,1-3H3
InChIKeyYWWFYDMSJVGSEY-UHFFFAOYSA-N
XLogP1.21
TPSA97.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

{[2-(6-Methyl-3-pyridinyl)ethyl]thio}acetic acid
CID 1908695
Ethyl-(2-cyanopyridine-4-ylthio)acetate
CID 477667
2-[(Pyridin-4-yl)methanesulfonyl]acetic acid
CID 24702598
2-(Pyridin-2-ylmethylsulfonyl)acetic acid
CID 24704353
4-[[[(3S)-1,1-dioxothiolan-3-yl]-(3-methoxypropyl)amino]methyl]pyridine-3-carbonitrile
CID 164642217
2-Methylsulfonyl-2-[4-(trifluoromethyl)pyridin-2-yl]propanenitrile
CID 70912619
2-Methyl-2-[[6-(trifluoromethyl)pyridin-3-yl]methylsulfonyl]-4-(trifluoromethylsulfanyl)butanenitrile
CID 87315831
2-Methylsulfonyl-2-[4-(trifluoromethyl)pyridin-2-yl]acetonitrile
CID 90138974
3-Propylsulfonyl-4-(trifluoromethyl)pyridine-2-carbonitrile
CID 140279441
3-(Trifluoromethylsulfonylmethyl)pyridine-2-carbonitrile
CID 177950620
methyl 2-[(Z)-[cyano(pyridin-3-yl)methylidene]amino]sulfanylacetate
CID 134891573
tert-Butyl 2-{[5-(4-cyanophenyl)pyridin-3-yl]sulfonyl}acetate
CID 139086460

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate?
The IUPAC name of tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate (CID 116688148) is tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate.
What is the SMILES notation for tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate?
The canonical SMILES for tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate is CC(C)(C)OC(=O)CS(=O)(=O)Cc1ccnc(C#N)c1.
What is the InChIKey of tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate?
The InChIKey is YWWFYDMSJVGSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-13(2,3)19-12(16)9-20(17,18)8-10-4-5-15-11(6-10)7-14/h4-6H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate?
tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate has a molecular weight of 296.35 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate is sourced from PubChem (CID 116688148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).