(2S)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile

C14H19FN3O2S+ — CID 8688304

IUPAC(2S)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
SMILESC[C@H](C#N)C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C14H18FN3O2S/c1-12(10-16)11-17-6-8-18(9-7-17)21(19,20)14-4-2-13(15)3-5-14/h2-5,12H,6-9,11H2,1H3/p+1/t12-/m1/s1
InChIKeyNFCOYGIASQQWAR-GFCCVEGCSA-O
MW312.39 g/mol
LogP-0.13
Rot. Bonds4

About (2S)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile

(2S)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile (PubChem CID 8688304) has the molecular formula C14H19FN3O2S+ and a molecular weight of 312.39 g/mol. Its IUPAC name is (2S)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name(2S)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
PubChem CID8688304
Molecular FormulaC14H19FN3O2S+
Molecular Weight312.39 g/mol
Exact Mass312.12
IUPAC Name(2S)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
SMILESC[C@H](C#N)C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C14H18FN3O2S/c1-12(10-16)11-17-6-8-18(9-7-17)21(19,20)14-4-2-13(15)3-5-14/h2-5,12H,6-9,11H2,1H3/p+1/t12-/m1/s1
InChIKeyNFCOYGIASQQWAR-GFCCVEGCSA-O
XLogP-0.13
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 8747120
(2R)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8688920
(2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8694176
(2R)-3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8685016
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8747655
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4739020
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 6981216
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8747111
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8688476
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349647
(2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8819224
(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide
CID 9493181

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile?
The IUPAC name of (2S)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile (CID 8688304) is (2S)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for (2S)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile?
The canonical SMILES for (2S)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile is C[C@H](C#N)C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile?
The InChIKey is NFCOYGIASQQWAR-GFCCVEGCSA-O. The full InChI is InChI=1S/C14H18FN3O2S/c1-12(10-16)11-17-6-8-18(9-7-17)21(19,20)14-4-2-13(15)3-5-14/h2-5,12H,6-9,11H2,1H3/p+1/t12-/m1/s1.
What are the key properties of (2S)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile?
(2S)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile has a molecular weight of 312.39 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 8688304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).