4-chloro-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]benzonitrile

C15H15ClN4O3S — CID 133326144

IUPAC4-chloro-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)Cc2ccon2)CC1
InChIInChI=1S/C15H15ClN4O3S/c16-13-2-1-12(10-17)15(9-13)19-4-6-20(7-5-19)24(21,22)11-14-3-8-23-18-14/h1-3,8-9H,4-7,11H2
InChIKeyZHIJIYNBKOTUMV-UHFFFAOYSA-N
MW366.83 g/mol
LogP1.85
Rot. Bonds4

About 4-chloro-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]benzonitrile

4-chloro-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]benzonitrile (PubChem CID 133326144) has the molecular formula C15H15ClN4O3S and a molecular weight of 366.83 g/mol. Its IUPAC name is 4-chloro-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]benzonitrile
PubChem CID133326144
Molecular FormulaC15H15ClN4O3S
Molecular Weight366.83 g/mol
Exact Mass366.06
IUPAC Name4-chloro-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)Cc2ccon2)CC1
InChIInChI=1S/C15H15ClN4O3S/c16-13-2-1-12(10-17)15(9-13)19-4-6-20(7-5-19)24(21,22)11-14-3-8-23-18-14/h1-3,8-9H,4-7,11H2
InChIKeyZHIJIYNBKOTUMV-UHFFFAOYSA-N
XLogP1.85
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole
CID 133326136
3-[[4-(3-methyl-4-pyridinyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole
CID 99836914
3-[[4-(2-chloroprop-2-enyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole
CID 71988744
3-[[4-(3-methylbut-2-enyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole
CID 71988747
3-[(4-pyrido[2,3-b]pyrazin-6-ylpiperazin-1-yl)sulfonylmethyl]-1,2-oxazole
CID 133326237
3-[[4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole
CID 71988746
3-[[4-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole
CID 133326212
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 69370902
1-[4-chloro-2-(trifluoromethyl)phenyl]-4-ethylsulfonylpiperazine
CID 113080128
2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]-4-chlorobenzonitrile
CID 129372552
3-[[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole
CID 133326211
3-[1-(5-chloro-2-cyanophenyl)piperidin-4-yl]propanoic acid
CID 63081906

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-chloro-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]benzonitrile (CID 133326144) is 4-chloro-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-chloro-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-chloro-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]benzonitrile is N#Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)Cc2ccon2)CC1.
What is the InChIKey of 4-chloro-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]benzonitrile?
The InChIKey is ZHIJIYNBKOTUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O3S/c16-13-2-1-12(10-17)15(9-13)19-4-6-20(7-5-19)24(21,22)11-14-3-8-23-18-14/h1-3,8-9H,4-7,11H2.
What are the key properties of 4-chloro-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]benzonitrile?
4-chloro-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]benzonitrile has a molecular weight of 366.83 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133326144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).