3-(4-fluorophenyl)sulfonyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride

C17H26ClFN2O3S — CID 119396399

IUPAC3-(4-fluorophenyl)sulfonyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCNCC1CCCN(C(=O)C(C)CS(=O)(=O)c2ccc(F)cc2)C1.Cl
InChIInChI=1S/C17H25FN2O3S.ClH/c1-13(12-24(22,23)16-7-5-15(18)6-8-16)17(21)20-9-3-4-14(11-20)10-19-2;/h5-8,13-14,19H,3-4,9-12H2,1-2H3;1H
InChIKeyIZUSKEWFIBKTIN-UHFFFAOYSA-N
MW392.92 g/mol
LogP2.12
Rot. Bonds6

About 3-(4-fluorophenyl)sulfonyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride

3-(4-fluorophenyl)sulfonyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride (PubChem CID 119396399) has the molecular formula C17H26ClFN2O3S and a molecular weight of 392.92 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfonyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
PubChem CID119396399
Molecular FormulaC17H26ClFN2O3S
Molecular Weight392.92 g/mol
Exact Mass392.13
IUPAC Name3-(4-fluorophenyl)sulfonyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCNCC1CCCN(C(=O)C(C)CS(=O)(=O)c2ccc(F)cc2)C1.Cl
InChIInChI=1S/C17H25FN2O3S.ClH/c1-13(12-24(22,23)16-7-5-15(18)6-8-16)17(21)20-9-3-4-14(11-20)10-19-2;/h5-8,13-14,19H,3-4,9-12H2,1-2H3;1H
InChIKeyIZUSKEWFIBKTIN-UHFFFAOYSA-N
XLogP2.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.92
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one
CID 124611502
(3S)-1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
CID 125149281
(4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397460
(2R)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one
CID 124594199
(2R)-1-[(3S)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one
CID 124594197
(2R)-4-(2-fluorophenyl)-2-methyl-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124687905
4-(3-fluorophenyl)-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119395181
2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride
CID 119395667
3-cyclohexyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119397343
2-fluoro-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 119394799
(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124686246
3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one;hydrochloride
CID 126778619

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfonyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-(4-fluorophenyl)sulfonyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride (CID 119396399) is 3-(4-fluorophenyl)sulfonyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride is CNCC1CCCN(C(=O)C(C)CS(=O)(=O)c2ccc(F)cc2)C1.Cl.
What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is IZUSKEWFIBKTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O3S.ClH/c1-13(12-24(22,23)16-7-5-15(18)6-8-16)17(21)20-9-3-4-14(11-20)10-19-2;/h5-8,13-14,19H,3-4,9-12H2,1-2H3;1H.
What are the key properties of 3-(4-fluorophenyl)sulfonyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride?
3-(4-fluorophenyl)sulfonyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 392.92 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfonyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119396399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).