4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile

C20H23N3O2S — CID 102562213

IUPAC4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile
SMILESCC1CN(Cc2ccc(C#N)cc2)CCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C20H23N3O2S/c1-17-14-22(15-19-9-7-18(13-21)8-10-19)11-12-23(17)26(24,25)16-20-5-3-2-4-6-20/h2-10,17H,11-12,14-16H2,1H3
InChIKeyZSYSCEYMULATDE-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.59
Rot. Bonds5

About 4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile

4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile (PubChem CID 102562213) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile
PubChem CID102562213
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile
SMILESCC1CN(Cc2ccc(C#N)cc2)CCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C20H23N3O2S/c1-17-14-22(15-19-9-7-18(13-21)8-10-19)11-12-23(17)26(24,25)16-20-5-3-2-4-6-20/h2-10,17H,11-12,14-16H2,1H3
InChIKeyZSYSCEYMULATDE-UHFFFAOYSA-N
XLogP2.59
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-2-methyl-1-methylsulfonylpiperazine
CID 72691051
4-[[(2R)-2-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
CID 82755488
(2S)-4-[(3-chlorophenyl)methyl]-2-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine
CID 141177938
4-[[4-(2-chloro-5-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 91648407
(3S)-4-benzylsulfonyl-3-methylpiperazine-1-carboxylic acid
CID 67131918
(2S)-1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]-2-methylpiperazine
CID 175257353
4-[[(3S)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 124884928
4-[[(3R)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 124860307
4-(1,4-dibenzylpiperazin-2-yl)benzonitrile
CID 77150858
4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonylmethyl]benzonitrile
CID 41037225
4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile
CID 67001933
(2R)-4-benzyl-2-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine
CID 129398328

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile (CID 102562213) is 4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile is CC1CN(Cc2ccc(C#N)cc2)CCN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile?
The InChIKey is ZSYSCEYMULATDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-17-14-22(15-19-9-7-18(13-21)8-10-19)11-12-23(17)26(24,25)16-20-5-3-2-4-6-20/h2-10,17H,11-12,14-16H2,1H3.
What are the key properties of 4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile?
4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile has a molecular weight of 369.49 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 102562213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).