1-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)cyclopropane-1-carbonitrile

C13H14N2O3S — CID 121320704

IUPAC1-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1C(C)=O
InChIInChI=1S/C13H14N2O3S/c1-3-19(17,18)11-6-10(13(8-14)4-5-13)7-15-12(11)9(2)16/h6-7H,3-5H2,1-2H3
InChIKeyYBEBFIZKTRVSKM-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.63
Rot. Bonds4

About 1-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)cyclopropane-1-carbonitrile

1-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)cyclopropane-1-carbonitrile (PubChem CID 121320704) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)cyclopropane-1-carbonitrile
PubChem CID121320704
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name1-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1C(C)=O
InChIInChI=1S/C13H14N2O3S/c1-3-19(17,18)11-6-10(13(8-14)4-5-13)7-15-12(11)9(2)16/h6-7H,3-5H2,1-2H3
InChIKeyYBEBFIZKTRVSKM-UHFFFAOYSA-N
XLogP1.63
TPSA87.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)cyclopropane-1-carbonitrile (CID 121320704) is 1-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)cyclopropane-1-carbonitrile is CCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1C(C)=O.
What is the InChIKey of 1-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)cyclopropane-1-carbonitrile?
The InChIKey is YBEBFIZKTRVSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-3-19(17,18)11-6-10(13(8-14)4-5-13)7-15-12(11)9(2)16/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)cyclopropane-1-carbonitrile?
1-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)cyclopropane-1-carbonitrile has a molecular weight of 278.33 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-acetyl-5-ethylsulfonyl-3-pyridinyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 121320704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).