1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride

C14H21ClF2N2O2S — CID 119984585

IUPAC1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
SMILESCc1cc(F)c(S(=O)(=O)N2CCCC(C(C)N)C2)cc1F.Cl
InChIInChI=1S/C14H20F2N2O2S.ClH/c1-9-6-13(16)14(7-12(9)15)21(19,20)18-5-3-4-11(8-18)10(2)17;/h6-7,10-11H,3-5,8,17H2,1-2H3;1H
InChIKeyRQLGUVGOIXCUQK-UHFFFAOYSA-N
MW354.85 g/mol
LogP2.44
Rot. Bonds3

About 1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride

1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride (PubChem CID 119984585) has the molecular formula C14H21ClF2N2O2S and a molecular weight of 354.85 g/mol. Its IUPAC name is 1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
PubChem CID119984585
Molecular FormulaC14H21ClF2N2O2S
Molecular Weight354.85 g/mol
Exact Mass354.10
IUPAC Name1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
SMILESCc1cc(F)c(S(=O)(=O)N2CCCC(C(C)N)C2)cc1F.Cl
InChIInChI=1S/C14H20F2N2O2S.ClH/c1-9-6-13(16)14(7-12(9)15)21(19,20)18-5-3-4-11(8-18)10(2)17;/h6-7,10-11H,3-5,8,17H2,1-2H3;1H
InChIKeyRQLGUVGOIXCUQK-UHFFFAOYSA-N
XLogP2.44
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.85
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984302
1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984491
1-[1-(2-fluoro-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710910
(1R)-1-[(3R)-1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124557704
(1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 129379188
1-[1-(4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710828
(1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678246
1-[1-(2-bromo-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984212
1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984339
1-[1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710861
1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710901
1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984153

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride (CID 119984585) is 1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride is Cc1cc(F)c(S(=O)(=O)N2CCCC(C(C)N)C2)cc1F.Cl.
What is the InChIKey of 1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The InChIKey is RQLGUVGOIXCUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2S.ClH/c1-9-6-13(16)14(7-12(9)15)21(19,20)18-5-3-4-11(8-18)10(2)17;/h6-7,10-11H,3-5,8,17H2,1-2H3;1H.
What are the key properties of 1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride has a molecular weight of 354.85 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 119984585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).