1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone;hydrochloride

C16H23ClF2N2O3S — CID 119435666

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1.Cl
InChIInChI=1S/C16H22F2N2O3S.ClH/c1-11(19)14-4-2-3-9-20(14)15(21)10-12-5-7-13(8-6-12)24(22,23)16(17)18;/h5-8,11,14,16H,2-4,9-10,19H2,1H3;1H
InChIKeyUFOYETMFEPSKDB-UHFFFAOYSA-N
MW396.89 g/mol
LogP2.38
Rot. Bonds5

About 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone;hydrochloride

1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone;hydrochloride (PubChem CID 119435666) has the molecular formula C16H23ClF2N2O3S and a molecular weight of 396.89 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone;hydrochloride
PubChem CID119435666
Molecular FormulaC16H23ClF2N2O3S
Molecular Weight396.89 g/mol
Exact Mass396.11
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1.Cl
InChIInChI=1S/C16H22F2N2O3S.ClH/c1-11(19)14-4-2-3-9-20(14)15(21)10-12-5-7-13(8-6-12)24(22,23)16(17)18;/h5-8,11,14,16H,2-4,9-10,19H2,1H3;1H
InChIKeyUFOYETMFEPSKDB-UHFFFAOYSA-N
XLogP2.38
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone;hydrochloride with MolForge

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Related Compounds

1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 63255198
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 63255250
(2R,3R)-1-[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116006
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride
CID 119434972
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 119434544
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone;hydrochloride
CID 119436366
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-iodophenyl)ethanone;hydrochloride
CID 119435228
2-[4-(difluoromethylsulfonyl)phenyl]-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119561309
1-[2-(1-aminoethyl)piperidin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119436726
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
CID 119437669
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone
CID 119410753
1-[2-(1-hydroxyethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 86783289

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone;hydrochloride (CID 119435666) is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone;hydrochloride is CC(N)C1CCCCN1C(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1.Cl.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone;hydrochloride?
The InChIKey is UFOYETMFEPSKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O3S.ClH/c1-11(19)14-4-2-3-9-20(14)15(21)10-12-5-7-13(8-6-12)24(22,23)16(17)18;/h5-8,11,14,16H,2-4,9-10,19H2,1H3;1H.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone;hydrochloride?
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone;hydrochloride has a molecular weight of 396.89 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone;hydrochloride is sourced from PubChem (CID 119435666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).