4-[2-[(2S)-2-methylpiperazin-1-yl]ethylsulfonyl]benzonitrile

C14H19N3O2S — CID 82755904

IUPAC4-[2-[(2S)-2-methylpiperazin-1-yl]ethylsulfonyl]benzonitrile
SMILESC[C@H]1CNCCN1CCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H19N3O2S/c1-12-11-16-6-7-17(12)8-9-20(18,19)14-4-2-13(10-15)3-5-14/h2-5,12,16H,6-9,11H2,1H3/t12-/m0/s1
InChIKeyYIHRSPGBGLQSCV-LBPRGKRZSA-N
MW293.39 g/mol
LogP0.63
Rot. Bonds4

About 4-[2-[(2S)-2-methylpiperazin-1-yl]ethylsulfonyl]benzonitrile

4-[2-[(2S)-2-methylpiperazin-1-yl]ethylsulfonyl]benzonitrile (PubChem CID 82755904) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-[2-[(2S)-2-methylpiperazin-1-yl]ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2S)-2-methylpiperazin-1-yl]ethylsulfonyl]benzonitrile
PubChem CID82755904
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name4-[2-[(2S)-2-methylpiperazin-1-yl]ethylsulfonyl]benzonitrile
SMILESC[C@H]1CNCCN1CCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H19N3O2S/c1-12-11-16-6-7-17(12)8-9-20(18,19)14-4-2-13(10-15)3-5-14/h2-5,12,16H,6-9,11H2,1H3/t12-/m0/s1
InChIKeyYIHRSPGBGLQSCV-LBPRGKRZSA-N
XLogP0.63
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-methylpiperazin-1-yl]ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-[(2S)-2-methylpiperazin-1-yl]ethylsulfonyl]benzonitrile (CID 82755904) is 4-[2-[(2S)-2-methylpiperazin-1-yl]ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-[(2S)-2-methylpiperazin-1-yl]ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-[(2S)-2-methylpiperazin-1-yl]ethylsulfonyl]benzonitrile is C[C@H]1CNCCN1CCS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[(2S)-2-methylpiperazin-1-yl]ethylsulfonyl]benzonitrile?
The InChIKey is YIHRSPGBGLQSCV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-12-11-16-6-7-17(12)8-9-20(18,19)14-4-2-13(10-15)3-5-14/h2-5,12,16H,6-9,11H2,1H3/t12-/m0/s1.
What are the key properties of 4-[2-[(2S)-2-methylpiperazin-1-yl]ethylsulfonyl]benzonitrile?
4-[2-[(2S)-2-methylpiperazin-1-yl]ethylsulfonyl]benzonitrile has a molecular weight of 293.39 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-2-methylpiperazin-1-yl]ethylsulfonyl]benzonitrile is sourced from PubChem (CID 82755904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).