2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile

C14H18ClN3O2S — CID 115619694

IUPAC2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile
SMILESCN(C)C1CCCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C14H18ClN3O2S/c1-17(2)12-4-3-7-18(10-12)21(19,20)13-6-5-11(9-16)14(15)8-13/h5-6,8,12H,3-4,7,10H2,1-2H3
InChIKeyLIZCKEJPNNJCNO-UHFFFAOYSA-N
MW327.84 g/mol
LogP1.93
Rot. Bonds3

About 2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile

2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 115619694) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID115619694
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile
SMILESCN(C)C1CCCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C14H18ClN3O2S/c1-17(2)12-4-3-7-18(10-12)21(19,20)13-6-5-11(9-16)14(15)8-13/h5-6,8,12H,3-4,7,10H2,1-2H3
InChIKeyLIZCKEJPNNJCNO-UHFFFAOYSA-N
XLogP1.93
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
CID 47206307
2-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119961304
5-[3-(dimethylamino)piperidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 115630482
2-chloro-5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 99799665
2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile
CID 115752147
1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 115776583
2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 115752381
2-chloro-5-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
CID 47304465
4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]-2-chlorobenzonitrile
CID 120584093
N'-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine
CID 45217946
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine
CID 63900099
(2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862708

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile (CID 115619694) is 2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile is CN(C)C1CCCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is LIZCKEJPNNJCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-17(2)12-4-3-7-18(10-12)21(19,20)13-6-5-11(9-16)14(15)8-13/h5-6,8,12H,3-4,7,10H2,1-2H3.
What are the key properties of 2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile?
2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 327.84 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 115619694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).