2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile

C19H21N3O2S — CID 8691959

IUPAC2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3C#N)CC2)cc1
InChIInChI=1S/C19H21N3O2S/c1-16-6-8-19(9-7-16)25(23,24)22-12-10-21(11-13-22)15-18-5-3-2-4-17(18)14-20/h2-9H,10-13,15H2,1H3
InChIKeyIIPWVBAPMZTNFM-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.37
Rot. Bonds4

About 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile

2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile (PubChem CID 8691959) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
PubChem CID8691959
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3C#N)CC2)cc1
InChIInChI=1S/C19H21N3O2S/c1-16-6-8-19(9-7-16)25(23,24)22-12-10-21(11-13-22)15-18-5-3-2-4-17(18)14-20/h2-9H,10-13,15H2,1H3
InChIKeyIIPWVBAPMZTNFM-UHFFFAOYSA-N
XLogP2.37
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8690706
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286837
2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8797199
1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
CID 90483336
2-[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 31262539
1-(4-methylphenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17366251
2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile
CID 16618086
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8691903
2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile
CID 135177597
1-(4-methylphenyl)sulfonyl-4-(3-phenylpropyl)piperazine
CID 1072237
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 27840452

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile (CID 8691959) is 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile is Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3C#N)CC2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The InChIKey is IIPWVBAPMZTNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-16-6-8-19(9-7-16)25(23,24)22-12-10-21(11-13-22)15-18-5-3-2-4-17(18)14-20/h2-9H,10-13,15H2,1H3.
What are the key properties of 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile has a molecular weight of 355.46 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 8691959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).