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

C13H17FN3O2S+ — CID 8747120

IUPAC(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
SMILESC[C@@H](C#N)[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H16FN3O2S/c1-11(10-15)16-6-8-17(9-7-16)20(18,19)13-4-2-12(14)3-5-13/h2-5,11H,6-9H2,1H3/p+1/t11-/m0/s1
InChIKeyCNXZDGXWXJMRKG-NSHDSACASA-O
MW298.36 g/mol
LogP-0.37
Rot. Bonds3

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

(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile (PubChem CID 8747120) has the molecular formula C13H17FN3O2S+ and a molecular weight of 298.36 g/mol. Its IUPAC name is (2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
PubChem CID8747120
Molecular FormulaC13H17FN3O2S+
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
SMILESC[C@@H](C#N)[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H16FN3O2S/c1-11(10-15)16-6-8-17(9-7-16)20(18,19)13-4-2-12(14)3-5-13/h2-5,11H,6-9H2,1H3/p+1/t11-/m0/s1
InChIKeyCNXZDGXWXJMRKG-NSHDSACASA-O
XLogP-0.37
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 9349041
(2S)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8688304
(2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanenitrile
CID 8743070
(2S)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 8746787
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8747111
1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
CID 8692484
(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide
CID 9493181
(2S)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 8758003
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8747655
1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium
CID 4743157
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
ethane;1-(4-fluorophenyl)sulfonylpiperidin-4-one
CID 143985374

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile?
The IUPAC name of (2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile (CID 8747120) is (2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile.
What is the SMILES notation for (2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile?
The canonical SMILES for (2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile is C[C@@H](C#N)[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile?
The InChIKey is CNXZDGXWXJMRKG-NSHDSACASA-O. The full InChI is InChI=1S/C13H16FN3O2S/c1-11(10-15)16-6-8-17(9-7-16)20(18,19)13-4-2-12(14)3-5-13/h2-5,11H,6-9H2,1H3/p+1/t11-/m0/s1.
What are the key properties of (2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile?
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile has a molecular weight of 298.36 g/mol, XLogP of -0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile is sourced from PubChem (CID 8747120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).