1-(3-fluoro-4-methylphenyl)sulfonyl-4-(oxan-4-yl)piperazine

C16H23FN2O3S — CID 126792044

IUPAC1-(3-fluoro-4-methylphenyl)sulfonyl-4-(oxan-4-yl)piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(C3CCOCC3)CC2)cc1F
InChIInChI=1S/C16H23FN2O3S/c1-13-2-3-15(12-16(13)17)23(20,21)19-8-6-18(7-9-19)14-4-10-22-11-5-14/h2-3,12,14H,4-11H2,1H3
InChIKeyJLLDQRXKGPVWAV-UHFFFAOYSA-N
MW342.44 g/mol
LogP1.62
Rot. Bonds3

About 1-(3-fluoro-4-methylphenyl)sulfonyl-4-(oxan-4-yl)piperazine

1-(3-fluoro-4-methylphenyl)sulfonyl-4-(oxan-4-yl)piperazine (PubChem CID 126792044) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)sulfonyl-4-(oxan-4-yl)piperazine.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)sulfonyl-4-(oxan-4-yl)piperazine
PubChem CID126792044
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name1-(3-fluoro-4-methylphenyl)sulfonyl-4-(oxan-4-yl)piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(C3CCOCC3)CC2)cc1F
InChIInChI=1S/C16H23FN2O3S/c1-13-2-3-15(12-16(13)17)23(20,21)19-8-6-18(7-9-19)14-4-10-22-11-5-14/h2-3,12,14H,4-11H2,1H3
InChIKeyJLLDQRXKGPVWAV-UHFFFAOYSA-N
XLogP1.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-cycloheptyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
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1-(5-fluoro-2-methylphenyl)sulfonyl-4-(oxolan-3-yl)piperazine
CID 71907976
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(3R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291700
1-(4-chloro-3-methylphenyl)sulfonyl-4-cyclohexylpiperazine
CID 113073090
1-(2-chlorophenyl)sulfonyl-4-(3-fluoro-4-methylphenyl)sulfonylpiperazine
CID 39622444
4-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]morpholine
CID 46390373
8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
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CID 66203901

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)sulfonyl-4-(oxan-4-yl)piperazine?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)sulfonyl-4-(oxan-4-yl)piperazine (CID 126792044) is 1-(3-fluoro-4-methylphenyl)sulfonyl-4-(oxan-4-yl)piperazine.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)sulfonyl-4-(oxan-4-yl)piperazine?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)sulfonyl-4-(oxan-4-yl)piperazine is Cc1ccc(S(=O)(=O)N2CCN(C3CCOCC3)CC2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)sulfonyl-4-(oxan-4-yl)piperazine?
The InChIKey is JLLDQRXKGPVWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-13-2-3-15(12-16(13)17)23(20,21)19-8-6-18(7-9-19)14-4-10-22-11-5-14/h2-3,12,14H,4-11H2,1H3.
What are the key properties of 1-(3-fluoro-4-methylphenyl)sulfonyl-4-(oxan-4-yl)piperazine?
1-(3-fluoro-4-methylphenyl)sulfonyl-4-(oxan-4-yl)piperazine has a molecular weight of 342.44 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)sulfonyl-4-(oxan-4-yl)piperazine is sourced from PubChem (CID 126792044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).