1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine

C14H20ClFN2O2S — CID 119984302

IUPAC1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
SMILESCc1cc(S(=O)(=O)N2CCCC(C(C)N)C2)c(Cl)cc1F
InChIInChI=1S/C14H20ClFN2O2S/c1-9-6-14(12(15)7-13(9)16)21(19,20)18-5-3-4-11(8-18)10(2)17/h6-7,10-11H,3-5,8,17H2,1-2H3
InChIKeyFQQJFRBUKJOSPZ-UHFFFAOYSA-N
MW334.84 g/mol
LogP2.54
Rot. Bonds3

About 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine

1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine (PubChem CID 119984302) has the molecular formula C14H20ClFN2O2S and a molecular weight of 334.84 g/mol. Its IUPAC name is 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
PubChem CID119984302
Molecular FormulaC14H20ClFN2O2S
Molecular Weight334.84 g/mol
Exact Mass334.09
IUPAC Name1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
SMILESCc1cc(S(=O)(=O)N2CCCC(C(C)N)C2)c(Cl)cc1F
InChIInChI=1S/C14H20ClFN2O2S/c1-9-6-14(12(15)7-13(9)16)21(19,20)18-5-3-4-11(8-18)10(2)17/h6-7,10-11H,3-5,8,17H2,1-2H3
InChIKeyFQQJFRBUKJOSPZ-UHFFFAOYSA-N
XLogP2.54
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.84
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984585
(1S)-1-[(3S)-1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678238
1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984491
(1S)-1-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678233
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
[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971913
1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710836
(1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 129379188
1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984339
1-[1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120582967
(1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678246

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine?
The IUPAC name of 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine (CID 119984302) is 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine is Cc1cc(S(=O)(=O)N2CCCC(C(C)N)C2)c(Cl)cc1F.
What is the InChIKey of 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine?
The InChIKey is FQQJFRBUKJOSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O2S/c1-9-6-14(12(15)7-13(9)16)21(19,20)18-5-3-4-11(8-18)10(2)17/h6-7,10-11H,3-5,8,17H2,1-2H3.
What are the key properties of 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine?
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine has a molecular weight of 334.84 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine is sourced from PubChem (CID 119984302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).