[4-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone;hydrochloride

C16H23ClF2N2O3S — CID 119520918

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone;hydrochloride
SMILESCC(N)C1CCN(C(=O)c2ccc(CS(=O)(=O)C(F)F)cc2)CC1.Cl
InChIInChI=1S/C16H22F2N2O3S.ClH/c1-11(19)13-6-8-20(9-7-13)15(21)14-4-2-12(3-5-14)10-24(22,23)16(17)18;/h2-5,11,13,16H,6-10,19H2,1H3;1H
InChIKeyZBAIBLFLKNQVAS-UHFFFAOYSA-N
MW396.89 g/mol
LogP2.45
Rot. Bonds5

About [4-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone;hydrochloride

[4-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone;hydrochloride (PubChem CID 119520918) has the molecular formula C16H23ClF2N2O3S and a molecular weight of 396.89 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone;hydrochloride
PubChem CID119520918
Molecular FormulaC16H23ClF2N2O3S
Molecular Weight396.89 g/mol
Exact Mass396.11
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone;hydrochloride
SMILESCC(N)C1CCN(C(=O)c2ccc(CS(=O)(=O)C(F)F)cc2)CC1.Cl
InChIInChI=1S/C16H22F2N2O3S.ClH/c1-11(19)13-6-8-20(9-7-13)15(21)14-4-2-12(3-5-14)10-24(22,23)16(17)18;/h2-5,11,13,16H,6-10,19H2,1H3;1H
InChIKeyZBAIBLFLKNQVAS-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-(4-ethylsulfonylphenyl)methanone
CID 119520336
4-[4-(1-aminoethyl)piperidine-1-carbonyl]benzamide
CID 119520138
[4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
CID 119520631
N-[[4-[4-(1-aminoethyl)piperidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide;hydrochloride
CID 119518835
[4-(1-aminoethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 119516982
[4-(difluoromethyl)piperidin-1-yl]-(4-ethylphenyl)methanone
CID 118929982
[4-(1-aminoethyl)piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone;hydrochloride
CID 119519504
4-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119517490
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone
CID 120655515
[4-(difluoromethylsulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119652178
[4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone;hydrochloride
CID 119520750
[4-(1-aminoethyl)piperidin-1-yl]-(5-chlorofuran-2-yl)methanone;hydrochloride
CID 119520111

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone;hydrochloride?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone;hydrochloride (CID 119520918) is [4-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone;hydrochloride?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone;hydrochloride is CC(N)C1CCN(C(=O)c2ccc(CS(=O)(=O)C(F)F)cc2)CC1.Cl.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone;hydrochloride?
The InChIKey is ZBAIBLFLKNQVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O3S.ClH/c1-11(19)13-6-8-20(9-7-13)15(21)14-4-2-12(3-5-14)10-24(22,23)16(17)18;/h2-5,11,13,16H,6-10,19H2,1H3;1H.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone;hydrochloride?
[4-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone;hydrochloride has a molecular weight of 396.89 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119520918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).