4-[[(2R)-2-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile

C13H17N3O2S — CID 82755488

IUPAC4-[[(2R)-2-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
SMILESC[C@@H]1CNCCN1S(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C13H17N3O2S/c1-11-9-15-6-7-16(11)19(17,18)10-13-4-2-12(8-14)3-5-13/h2-5,11,15H,6-7,9-10H2,1H3/t11-/m1/s1
InChIKeyNTBOVHCEWQOSJO-LLVKDONJSA-N
MW279.37 g/mol
LogP0.68
Rot. Bonds3

About 4-[[(2R)-2-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile

4-[[(2R)-2-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile (PubChem CID 82755488) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 4-[[(2R)-2-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2R)-2-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
PubChem CID82755488
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name4-[[(2R)-2-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
SMILESC[C@@H]1CNCCN1S(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C13H17N3O2S/c1-11-9-15-6-7-16(11)19(17,18)10-13-4-2-12(8-14)3-5-13/h2-5,11,15H,6-7,9-10H2,1H3/t11-/m1/s1
InChIKeyNTBOVHCEWQOSJO-LLVKDONJSA-N
XLogP0.68
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-methyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine;hydrochloride
CID 120717167
4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile
CID 102562213
3-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
CID 119969685
4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 82755462
3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 124691037
4-[2-[(2S)-2-methylpiperazin-1-yl]ethylsulfonyl]benzonitrile
CID 82755904
4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile
CID 26008280
4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 120765584
4-[(2S)-2-methylpiperazin-1-yl]benzonitrile
CID 94546154
4-[(2,6-dimethylpiperazin-1-yl)methyl]benzonitrile
CID 63911420
2-methyl-1-(methylsulfonylmethylsulfonyl)piperazine
CID 82842565
4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 114500111

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[[(2R)-2-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile (CID 82755488) is 4-[[(2R)-2-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[[(2R)-2-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[[(2R)-2-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile is C[C@@H]1CNCCN1S(=O)(=O)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[(2R)-2-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile?
The InChIKey is NTBOVHCEWQOSJO-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-11-9-15-6-7-16(11)19(17,18)10-13-4-2-12(8-14)3-5-13/h2-5,11,15H,6-7,9-10H2,1H3/t11-/m1/s1.
What are the key properties of 4-[[(2R)-2-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile?
4-[[(2R)-2-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile has a molecular weight of 279.37 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 82755488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).