1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride

C15H25ClN2O4S2 — CID 119984637

IUPAC1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCCN(S(=O)(=O)c2ccc(CS(C)(=O)=O)cc2)C1.Cl
InChIInChI=1S/C15H24N2O4S2.ClH/c1-12(16)14-4-3-9-17(10-14)23(20,21)15-7-5-13(6-8-15)11-22(2,18)19;/h5-8,12,14H,3-4,9-11,16H2,1-2H3;1H
InChIKeyFEXPFBLPSFMPFZ-UHFFFAOYSA-N
MW396.96 g/mol
LogP1.40
Rot. Bonds5

About 1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride

1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride (PubChem CID 119984637) has the molecular formula C15H25ClN2O4S2 and a molecular weight of 396.96 g/mol. Its IUPAC name is 1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride
PubChem CID119984637
Molecular FormulaC15H25ClN2O4S2
Molecular Weight396.96 g/mol
Exact Mass396.09
IUPAC Name1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCCN(S(=O)(=O)c2ccc(CS(C)(=O)=O)cc2)C1.Cl
InChIInChI=1S/C15H24N2O4S2.ClH/c1-12(16)14-4-3-9-17(10-14)23(20,21)15-7-5-13(6-8-15)11-22(2,18)19;/h5-8,12,14H,3-4,9-11,16H2,1-2H3;1H
InChIKeyFEXPFBLPSFMPFZ-UHFFFAOYSA-N
XLogP1.40
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.96
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119975061
1-[1-(4-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984263
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984215
(1R)-1-[(3R)-1-(4-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124684747
2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile
CID 79203418
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 55257807
1-[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583154
4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzamide;hydrochloride
CID 119984385
1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 86813045
ethyl 4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119984527
1-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-3-yl]ethanamine;hydrochloride
CID 119984380
1-[1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984624

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride (CID 119984637) is 1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride is CC(N)C1CCCN(S(=O)(=O)c2ccc(CS(C)(=O)=O)cc2)C1.Cl.
What is the InChIKey of 1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The InChIKey is FEXPFBLPSFMPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S2.ClH/c1-12(16)14-4-3-9-17(10-14)23(20,21)15-7-5-13(6-8-15)11-22(2,18)19;/h5-8,12,14H,3-4,9-11,16H2,1-2H3;1H.
What are the key properties of 1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride has a molecular weight of 396.96 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 119984637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).