1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-pentylsulfonylpiperazine

C16H22F4N2O4S2 — CID 86937189

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-pentylsulfonylpiperazine
SMILESCCCCCS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2F)CC1
InChIInChI=1S/C16H22F4N2O4S2/c1-2-3-4-11-27(23,24)21-7-9-22(10-8-21)28(25,26)15-12-13(16(18,19)20)5-6-14(15)17/h5-6,12H,2-4,7-11H2,1H3
InChIKeyMWCQINGNAVBISX-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.67
Rot. Bonds7

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-pentylsulfonylpiperazine

1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-pentylsulfonylpiperazine (PubChem CID 86937189) has the molecular formula C16H22F4N2O4S2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-pentylsulfonylpiperazine.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-pentylsulfonylpiperazine
PubChem CID86937189
Molecular FormulaC16H22F4N2O4S2
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-pentylsulfonylpiperazine
SMILESCCCCCS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2F)CC1
InChIInChI=1S/C16H22F4N2O4S2/c1-2-3-4-11-27(23,24)21-7-9-22(10-8-21)28(25,26)15-12-13(16(18,19)20)5-6-14(15)17/h5-6,12H,2-4,7-11H2,1H3
InChIKeyMWCQINGNAVBISX-UHFFFAOYSA-N
XLogP2.67
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 10566988
1-[1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978495
1-(5-chloro-2-fluorophenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 110819028
2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene
CID 157365281
1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperazine;hydrochloride
CID 119982241
1-butylsulfonyl-4-(2-methylphenyl)sulfonylpiperazine
CID 110819064
3-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989580
1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine
CID 90313403
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
CID 53351945
5-[(4-pentylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 86936879
1-(2-fluorophenyl)sulfonyl-4-pentylpiperazine
CID 45369127
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-pentylsulfonylpiperazine
CID 86937206

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-pentylsulfonylpiperazine?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-pentylsulfonylpiperazine (CID 86937189) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-pentylsulfonylpiperazine.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-pentylsulfonylpiperazine?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-pentylsulfonylpiperazine is CCCCCS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2F)CC1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-pentylsulfonylpiperazine?
The InChIKey is MWCQINGNAVBISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F4N2O4S2/c1-2-3-4-11-27(23,24)21-7-9-22(10-8-21)28(25,26)15-12-13(16(18,19)20)5-6-14(15)17/h5-6,12H,2-4,7-11H2,1H3.
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-pentylsulfonylpiperazine?
1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-pentylsulfonylpiperazine has a molecular weight of 446.49 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-pentylsulfonylpiperazine is sourced from PubChem (CID 86937189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).