2-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]acetonitrile

C13H14N2O2S — CID 103947030

IUPAC2-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]acetonitrile
SMILESN#CCc1ccc(S(=O)(=O)N2CC=CCC2)cc1
InChIInChI=1S/C13H14N2O2S/c14-9-8-12-4-6-13(7-5-12)18(16,17)15-10-2-1-3-11-15/h1-2,4-7H,3,8,10-11H2
InChIKeyKWQGULVVPRXJKC-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.70
Rot. Bonds3

About 2-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]acetonitrile

2-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]acetonitrile (PubChem CID 103947030) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]acetonitrile
PubChem CID103947030
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]acetonitrile
SMILESN#CCc1ccc(S(=O)(=O)N2CC=CCC2)cc1
InChIInChI=1S/C13H14N2O2S/c14-9-8-12-4-6-13(7-5-12)18(16,17)15-10-2-1-3-11-15/h1-2,4-7H,3,8,10-11H2
InChIKeyKWQGULVVPRXJKC-UHFFFAOYSA-N
XLogP1.70
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzonitrile
CID 113356691
2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79410030
2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile
CID 165180543
2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79185826
2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 115872304
N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]propan-2-amine
CID 114411261
2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 103721169
2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile
CID 115671948
2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 79186274
2-[4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylphenyl]acetonitrile
CID 79203535
(3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 81120949
2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 103976027

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]acetonitrile (CID 103947030) is 2-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]acetonitrile is N#CCc1ccc(S(=O)(=O)N2CC=CCC2)cc1.
What is the InChIKey of 2-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]acetonitrile?
The InChIKey is KWQGULVVPRXJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c14-9-8-12-4-6-13(7-5-12)18(16,17)15-10-2-1-3-11-15/h1-2,4-7H,3,8,10-11H2.
What are the key properties of 2-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]acetonitrile?
2-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]acetonitrile has a molecular weight of 262.33 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]acetonitrile is sourced from PubChem (CID 103947030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).