1-[1-(3-fluoro-4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride

C14H22ClFN2O4S2 — CID 119974631

IUPAC1-[1-(3-fluoro-4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCN(S(=O)(=O)c2ccc(S(C)(=O)=O)c(F)c2)CC1.Cl
InChIInChI=1S/C14H21FN2O4S2.ClH/c1-10(16)11-5-7-17(8-6-11)23(20,21)12-3-4-14(13(15)9-12)22(2,18)19;/h3-4,9-11H,5-8,16H2,1-2H3;1H
InChIKeyACVRTYMSHWEKOM-UHFFFAOYSA-N
MW400.93 g/mol
LogP1.40
Rot. Bonds4

About 1-[1-(3-fluoro-4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride

1-[1-(3-fluoro-4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride (PubChem CID 119974631) has the molecular formula C14H22ClFN2O4S2 and a molecular weight of 400.93 g/mol. Its IUPAC name is 1-[1-(3-fluoro-4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(3-fluoro-4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
PubChem CID119974631
Molecular FormulaC14H22ClFN2O4S2
Molecular Weight400.93 g/mol
Exact Mass400.07
IUPAC Name1-[1-(3-fluoro-4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCN(S(=O)(=O)c2ccc(S(C)(=O)=O)c(F)c2)CC1.Cl
InChIInChI=1S/C14H21FN2O4S2.ClH/c1-10(16)11-5-7-17(8-6-11)23(20,21)12-3-4-14(13(15)9-12)22(2,18)19;/h3-4,9-11H,5-8,16H2,1-2H3;1H
InChIKeyACVRTYMSHWEKOM-UHFFFAOYSA-N
XLogP1.40
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119975104
1-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119974952
1-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119974584
1-[1-(2,3-difluorophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119974696
1-[1-(3-propan-2-ylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119974927
1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119975061
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834597
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]ethanamine
CID 119974869
1-[1-(2,3-difluorophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119974697
3-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 119974672
N-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorophenyl]methanesulfonamide
CID 119984443
1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]ethanamine
CID 119975031

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluoro-4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-(3-fluoro-4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride (CID 119974631) is 1-[1-(3-fluoro-4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(3-fluoro-4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-(3-fluoro-4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride is CC(N)C1CCN(S(=O)(=O)c2ccc(S(C)(=O)=O)c(F)c2)CC1.Cl.
What is the InChIKey of 1-[1-(3-fluoro-4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride?
The InChIKey is ACVRTYMSHWEKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O4S2.ClH/c1-10(16)11-5-7-17(8-6-11)23(20,21)12-3-4-14(13(15)9-12)22(2,18)19;/h3-4,9-11H,5-8,16H2,1-2H3;1H.
What are the key properties of 1-[1-(3-fluoro-4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride?
1-[1-(3-fluoro-4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride has a molecular weight of 400.93 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluoro-4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride is sourced from PubChem (CID 119974631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).