4-chloro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzonitrile

C13H13ClN2O2S — CID 104919352

IUPAC4-chloro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzonitrile
SMILESCC1=CCN(S(=O)(=O)c2cc(C#N)ccc2Cl)CC1
InChIInChI=1S/C13H13ClN2O2S/c1-10-4-6-16(7-5-10)19(17,18)13-8-11(9-15)2-3-12(13)14/h2-4,8H,5-7H2,1H3
InChIKeyUOVOXTHLSBHENK-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.55
Rot. Bonds2

About 4-chloro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzonitrile

4-chloro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzonitrile (PubChem CID 104919352) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 4-chloro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzonitrile
PubChem CID104919352
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name4-chloro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzonitrile
SMILESCC1=CCN(S(=O)(=O)c2cc(C#N)ccc2Cl)CC1
InChIInChI=1S/C13H13ClN2O2S/c1-10-4-6-16(7-5-10)19(17,18)13-8-11(9-15)2-3-12(13)14/h2-4,8H,5-7H2,1H3
InChIKeyUOVOXTHLSBHENK-UHFFFAOYSA-N
XLogP2.55
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.55
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

2-Chloro-5-cyanobenzenesulfonamide
CID 22641271
1-[2-Chloro-5-(trifluoromethyl)benzenesulfonyl]piperidine
CID 801298
1-[2-Chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 801312
1-[2-Chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperidine
CID 1162871
N-benzyl-2-chloro-N-(2-cyanoethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 5102291
4-[4-[2-Chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butanenitrile
CID 8690992
(2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 8691006
(2R)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 8691010
(2S)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile
CID 8758004
(2R)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile
CID 8758006
3-[4-[2-Chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile
CID 8758010
2-chloro-N-[(3-cyanophenyl)methyl]-N-methyl-5-(trifluoromethyl)benzenesulfonamide
CID 37627626

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzonitrile?
The IUPAC name of 4-chloro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzonitrile (CID 104919352) is 4-chloro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 4-chloro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzonitrile?
The canonical SMILES for 4-chloro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzonitrile is CC1=CCN(S(=O)(=O)c2cc(C#N)ccc2Cl)CC1.
What is the InChIKey of 4-chloro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzonitrile?
The InChIKey is UOVOXTHLSBHENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-10-4-6-16(7-5-10)19(17,18)13-8-11(9-15)2-3-12(13)14/h2-4,8H,5-7H2,1H3.
What are the key properties of 4-chloro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzonitrile?
4-chloro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzonitrile has a molecular weight of 296.78 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 104919352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).