4-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

C20H20FN3O4S — CID 8924756

IUPAC4-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20FN3O4S/c1-15(28-18-6-2-16(14-22)3-7-18)20(25)23-10-12-24(13-11-23)29(26,27)19-8-4-17(21)5-9-19/h2-9,15H,10-13H2,1H3/t15-/m0/s1
InChIKeyCCCNLMMOCVPQHZ-HNNXBMFYSA-N
MW417.46 g/mol
LogP2.00
Rot. Bonds5

About 4-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

4-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 8924756) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is 4-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID8924756
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name4-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20FN3O4S/c1-15(28-18-6-2-16(14-22)3-7-18)20(25)23-10-12-24(13-11-23)29(26,27)19-8-4-17(21)5-9-19/h2-9,15H,10-13H2,1H3/t15-/m0/s1
InChIKeyCCCNLMMOCVPQHZ-HNNXBMFYSA-N
XLogP2.00
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 8924760
(2R)-2-(4-fluorophenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8933880
4-[(2R)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 40974137
4-[(2R)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 9151235
2-[4-[2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 46655001
(2S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)propan-1-one
CID 42561110
(2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 2664094
4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27329928
(2R)-2-(4-cyanophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7503277
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 2664177
(2S)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one
CID 8924304
4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 41310830

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 4-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (CID 8924756) is 4-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is CCCNLMMOCVPQHZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-15(28-18-6-2-16(14-22)3-7-18)20(25)23-10-12-24(13-11-23)29(26,27)19-8-4-17(21)5-9-19/h2-9,15H,10-13H2,1H3/t15-/m0/s1.
What are the key properties of 4-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
4-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 417.46 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 8924756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).