2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile

C13H14N2O2S — CID 103947033

IUPAC2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile
SMILESN#Cc1ccccc1CS(=O)(=O)N1CC=CCC1
InChIInChI=1S/C13H14N2O2S/c14-10-12-6-2-3-7-13(12)11-18(16,17)15-8-4-1-5-9-15/h1-4,6-7H,5,8-9,11H2
InChIKeyDVTGYLVGCMBGDZ-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.65
Rot. Bonds3

About 2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile

2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile (PubChem CID 103947033) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile
PubChem CID103947033
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile
SMILESN#Cc1ccccc1CS(=O)(=O)N1CC=CCC1
InChIInChI=1S/C13H14N2O2S/c14-10-12-6-2-3-7-13(12)11-18(16,17)15-8-4-1-5-9-15/h1-4,6-7H,5,8-9,11H2
InChIKeyDVTGYLVGCMBGDZ-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 65449385
2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
CID 104976491
2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115300309
2-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 66084595
2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43586145
1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile
CID 103990260
2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 63620460
2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 115752985
2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 43430409
1-[(2-cyanophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 43079033
2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834550
2-[(4-hydroxy-4-methylazepan-1-yl)sulfonylmethyl]benzonitrile
CID 107404576

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile?
The IUPAC name of 2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile (CID 103947033) is 2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile.
What is the SMILES notation for 2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile?
The canonical SMILES for 2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile is N#Cc1ccccc1CS(=O)(=O)N1CC=CCC1.
What is the InChIKey of 2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile?
The InChIKey is DVTGYLVGCMBGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c14-10-12-6-2-3-7-13(12)11-18(16,17)15-8-4-1-5-9-15/h1-4,6-7H,5,8-9,11H2.
What are the key properties of 2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile?
2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile has a molecular weight of 262.33 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile is sourced from PubChem (CID 103947033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).