3-[(2,3-dimethylpiperazin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride

C14H20ClN3O2S — CID 120725915

IUPAC3-[(2,3-dimethylpiperazin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
SMILESCC1NCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1C.Cl
InChIInChI=1S/C14H19N3O2S.ClH/c1-11-12(2)17(7-6-16-11)20(18,19)10-14-5-3-4-13(8-14)9-15;/h3-5,8,11-12,16H,6-7,10H2,1-2H3;1H
InChIKeyOMZXQYDGAXNQGJ-UHFFFAOYSA-N
MW329.85 g/mol
LogP1.49
Rot. Bonds3

About 3-[(2,3-dimethylpiperazin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride

3-[(2,3-dimethylpiperazin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride (PubChem CID 120725915) has the molecular formula C14H20ClN3O2S and a molecular weight of 329.85 g/mol. Its IUPAC name is 3-[(2,3-dimethylpiperazin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(2,3-dimethylpiperazin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
PubChem CID120725915
Molecular FormulaC14H20ClN3O2S
Molecular Weight329.85 g/mol
Exact Mass329.10
IUPAC Name3-[(2,3-dimethylpiperazin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
SMILESCC1NCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1C.Cl
InChIInChI=1S/C14H19N3O2S.ClH/c1-11-12(2)17(7-6-16-11)20(18,19)10-14-5-3-4-13(8-14)9-15;/h3-5,8,11-12,16H,6-7,10H2,1-2H3;1H
InChIKeyOMZXQYDGAXNQGJ-UHFFFAOYSA-N
XLogP1.49
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride
CID 119984846
3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 66260603
3-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63846561
3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115312346
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120585487
3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120714352
1-(3-cyanophenyl)-N-(2-methylpiperidin-3-yl)methanesulfonamide
CID 114695190
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 103576343
3-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834663
3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]benzonitrile
CID 43598055
3-[[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]sulfonylmethyl]benzonitrile
CID 124575905
(2S,4S)-1-[(3-cyanophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713529

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylpiperazin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride?
The IUPAC name of 3-[(2,3-dimethylpiperazin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride (CID 120725915) is 3-[(2,3-dimethylpiperazin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride.
What is the SMILES notation for 3-[(2,3-dimethylpiperazin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride?
The canonical SMILES for 3-[(2,3-dimethylpiperazin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride is CC1NCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1C.Cl.
What is the InChIKey of 3-[(2,3-dimethylpiperazin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride?
The InChIKey is OMZXQYDGAXNQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S.ClH/c1-11-12(2)17(7-6-16-11)20(18,19)10-14-5-3-4-13(8-14)9-15;/h3-5,8,11-12,16H,6-7,10H2,1-2H3;1H.
What are the key properties of 3-[(2,3-dimethylpiperazin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride?
3-[(2,3-dimethylpiperazin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride has a molecular weight of 329.85 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethylpiperazin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride is sourced from PubChem (CID 120725915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).