3-[[(2S)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile

C20H23N3O2S — CID 171797520

IUPAC3-[[(2S)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile
SMILESCS(=O)(=O)C[C@@H]1CNCCN1C(c1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C20H23N3O2S/c1-26(24,25)15-19-14-22-10-11-23(19)20(17-7-3-2-4-8-17)18-9-5-6-16(12-18)13-21/h2-9,12,19-20,22H,10-11,14-15H2,1H3/t19-,20?/m0/s1
InChIKeyGTAHKJCMKQVRFU-XJDOXCRVSA-N
MW369.49 g/mol
LogP1.97
Rot. Bonds5

About 3-[[(2S)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile

3-[[(2S)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile (PubChem CID 171797520) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-[[(2S)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2S)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile
PubChem CID171797520
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name3-[[(2S)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile
SMILESCS(=O)(=O)C[C@@H]1CNCCN1C(c1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C20H23N3O2S/c1-26(24,25)15-19-14-22-10-11-23(19)20(17-7-3-2-4-8-17)18-9-5-6-16(12-18)13-21/h2-9,12,19-20,22H,10-11,14-15H2,1H3/t19-,20?/m0/s1
InChIKeyGTAHKJCMKQVRFU-XJDOXCRVSA-N
XLogP1.97
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile?
The IUPAC name of 3-[[(2S)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile (CID 171797520) is 3-[[(2S)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile.
What is the SMILES notation for 3-[[(2S)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile?
The canonical SMILES for 3-[[(2S)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile is CS(=O)(=O)C[C@@H]1CNCCN1C(c1ccccc1)c1cccc(C#N)c1.
What is the InChIKey of 3-[[(2S)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile?
The InChIKey is GTAHKJCMKQVRFU-XJDOXCRVSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-26(24,25)15-19-14-22-10-11-23(19)20(17-7-3-2-4-8-17)18-9-5-6-16(12-18)13-21/h2-9,12,19-20,22H,10-11,14-15H2,1H3/t19-,20?/m0/s1.
What are the key properties of 3-[[(2S)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile?
3-[[(2S)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile has a molecular weight of 369.49 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile is sourced from PubChem (CID 171797520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).