3-(4-ethylsulfonylpiperazin-1-yl)-2-methylpropanenitrile

C10H19N3O2S — CID 82020251

IUPAC3-(4-ethylsulfonylpiperazin-1-yl)-2-methylpropanenitrile
SMILESCCS(=O)(=O)N1CCN(CC(C)C#N)CC1
InChIInChI=1S/C10H19N3O2S/c1-3-16(14,15)13-6-4-12(5-7-13)9-10(2)8-11/h10H,3-7,9H2,1-2H3
InChIKeyFZDMEGDWAUQNGC-UHFFFAOYSA-N
MW245.35 g/mol
LogP0.11
Rot. Bonds4

About 3-(4-ethylsulfonylpiperazin-1-yl)-2-methylpropanenitrile

3-(4-ethylsulfonylpiperazin-1-yl)-2-methylpropanenitrile (PubChem CID 82020251) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is 3-(4-ethylsulfonylpiperazin-1-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(4-ethylsulfonylpiperazin-1-yl)-2-methylpropanenitrile
PubChem CID82020251
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC Name3-(4-ethylsulfonylpiperazin-1-yl)-2-methylpropanenitrile
SMILESCCS(=O)(=O)N1CCN(CC(C)C#N)CC1
InChIInChI=1S/C10H19N3O2S/c1-3-16(14,15)13-6-4-12(5-7-13)9-10(2)8-11/h10H,3-7,9H2,1-2H3
InChIKeyFZDMEGDWAUQNGC-UHFFFAOYSA-N
XLogP0.11
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azetidin-1-yl)-2-methylpropanenitrile
CID 130161753
(2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8819224
3-(4-butan-2-ylpiperazin-1-yl)-2-methylpropanenitrile
CID 62772469
2-methyl-3-(4-triethylsilylpiperazin-1-yl)propanenitrile
CID 140660684
2-methyl-3-thiomorpholin-4-ylpropanenitrile
CID 43174855
(2S)-2-methyl-3-morpholin-4-ylpropanenitrile
CID 39161429
(2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile
CID 8689830
(2S)-3-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 8694796
(2R)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 8690526
1-(chloromethylsulfonyl)-4-(2-methylpropyl)piperazine
CID 63664929
3-(4-ethoxypiperidin-1-yl)-2-methylpropanenitrile
CID 61220882
2-methyl-3-(4-propylsulfonylpiperazin-1-yl)propan-1-amine
CID 43252310

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfonylpiperazin-1-yl)-2-methylpropanenitrile?
The IUPAC name of 3-(4-ethylsulfonylpiperazin-1-yl)-2-methylpropanenitrile (CID 82020251) is 3-(4-ethylsulfonylpiperazin-1-yl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(4-ethylsulfonylpiperazin-1-yl)-2-methylpropanenitrile?
The canonical SMILES for 3-(4-ethylsulfonylpiperazin-1-yl)-2-methylpropanenitrile is CCS(=O)(=O)N1CCN(CC(C)C#N)CC1.
What is the InChIKey of 3-(4-ethylsulfonylpiperazin-1-yl)-2-methylpropanenitrile?
The InChIKey is FZDMEGDWAUQNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-3-16(14,15)13-6-4-12(5-7-13)9-10(2)8-11/h10H,3-7,9H2,1-2H3.
What are the key properties of 3-(4-ethylsulfonylpiperazin-1-yl)-2-methylpropanenitrile?
3-(4-ethylsulfonylpiperazin-1-yl)-2-methylpropanenitrile has a molecular weight of 245.35 g/mol, XLogP of 0.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfonylpiperazin-1-yl)-2-methylpropanenitrile is sourced from PubChem (CID 82020251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).