2-chloro-5-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile

C14H17ClN2O2S — CID 47304465

IUPAC2-chloro-5-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
SMILESCCC1CCCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C1
InChIInChI=1S/C14H17ClN2O2S/c1-2-11-4-3-7-17(10-11)20(18,19)13-5-6-14(15)12(8-13)9-16/h5-6,8,11H,2-4,7,10H2,1H3
InChIKeyDWJBZYGARKCVBB-UHFFFAOYSA-N
MW312.82 g/mol
LogP3.02
Rot. Bonds3

About 2-chloro-5-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile

2-chloro-5-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile (PubChem CID 47304465) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 2-chloro-5-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2-chloro-5-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
PubChem CID47304465
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name2-chloro-5-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
SMILESCCC1CCCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C1
InChIInChI=1S/C14H17ClN2O2S/c1-2-11-4-3-7-17(10-11)20(18,19)13-5-6-14(15)12(8-13)9-16/h5-6,8,11H,2-4,7,10H2,1H3
InChIKeyDWJBZYGARKCVBB-UHFFFAOYSA-N
XLogP3.02
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
CID 47206307
2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylaniline
CID 115329743
2-chloro-5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 99799665
2-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119961304
1-(3,4-dichlorophenyl)sulfonyl-3-(methoxymethyl)piperidine
CID 110869927
2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 115619694
3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 80676262
2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120999026
4-(3-ethylpiperidin-1-yl)sulfonyl-N-methylaniline
CID 43584842
5-[3-(methylaminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 120998953
2-fluoro-5-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667524
3-chloro-N-ethyl-5-(3-ethylpiperidin-1-yl)sulfonylpyridin-2-amine
CID 64602239

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 2-chloro-5-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile (CID 47304465) is 2-chloro-5-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 2-chloro-5-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 2-chloro-5-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile is CCC1CCCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C1.
What is the InChIKey of 2-chloro-5-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile?
The InChIKey is DWJBZYGARKCVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-2-11-4-3-7-17(10-11)20(18,19)13-5-6-14(15)12(8-13)9-16/h5-6,8,11H,2-4,7,10H2,1H3.
What are the key properties of 2-chloro-5-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile?
2-chloro-5-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile has a molecular weight of 312.82 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 47304465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).