1-(2-ethylpiperidin-1-yl)-2-[(2-fluorophenyl)methylsulfonyl]ethanone

C16H22FNO3S — CID 86989421

IUPAC1-(2-ethylpiperidin-1-yl)-2-[(2-fluorophenyl)methylsulfonyl]ethanone
SMILESCCC1CCCCN1C(=O)CS(=O)(=O)Cc1ccccc1F
InChIInChI=1S/C16H22FNO3S/c1-2-14-8-5-6-10-18(14)16(19)12-22(20,21)11-13-7-3-4-9-15(13)17/h3-4,7,9,14H,2,5-6,8,10-12H2,1H3
InChIKeyVXHCKMXYTBLOCC-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.53
Rot. Bonds5

About 1-(2-ethylpiperidin-1-yl)-2-[(2-fluorophenyl)methylsulfonyl]ethanone

1-(2-ethylpiperidin-1-yl)-2-[(2-fluorophenyl)methylsulfonyl]ethanone (PubChem CID 86989421) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is 1-(2-ethylpiperidin-1-yl)-2-[(2-fluorophenyl)methylsulfonyl]ethanone.

Molecular Properties

Compound Name1-(2-ethylpiperidin-1-yl)-2-[(2-fluorophenyl)methylsulfonyl]ethanone
PubChem CID86989421
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Name1-(2-ethylpiperidin-1-yl)-2-[(2-fluorophenyl)methylsulfonyl]ethanone
SMILESCCC1CCCCN1C(=O)CS(=O)(=O)Cc1ccccc1F
InChIInChI=1S/C16H22FNO3S/c1-2-14-8-5-6-10-18(14)16(19)12-22(20,21)11-13-7-3-4-9-15(13)17/h3-4,7,9,14H,2,5-6,8,10-12H2,1H3
InChIKeyVXHCKMXYTBLOCC-UHFFFAOYSA-N
XLogP2.53
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethylpyrrolidin-1-yl)-2-(2-fluorophenyl)ethanone
CID 110671110
1-(2-ethylpiperidin-1-yl)-2-(pyrimidin-2-ylmethylsulfonyl)ethanone
CID 167772224
1-(2-ethylpiperidin-1-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfonyl]ethanone
CID 46458677
1-(2-ethylazepan-1-yl)-2-(2-hydroxyphenyl)ethanone
CID 112695780
4-(2-ethylpiperidine-1-carbonyl)-N-[(2-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 109148363
tert-butyl 2-[[(2-fluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 71631754
4-(2-ethylpiperidine-1-carbonyl)-N-[2-(2-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 109149064
6-(2-ethylpiperidine-1-carbonyl)-N-[2-(2-fluorophenyl)ethyl]pyridine-2-carboxamide
CID 109098541
1-(2-ethylpiperidin-1-yl)-2-quinolin-2-ylsulfonylethanone
CID 51119073
1-(2-ethylpyrrolidin-1-yl)-2-(2-methylphenyl)ethanone
CID 110671107
2-(2-fluorophenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 127119816
N-(2,6-difluorophenyl)-2-ethylpiperidine-1-carboxamide
CID 108990928

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-[(2-fluorophenyl)methylsulfonyl]ethanone?
The IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-[(2-fluorophenyl)methylsulfonyl]ethanone (CID 86989421) is 1-(2-ethylpiperidin-1-yl)-2-[(2-fluorophenyl)methylsulfonyl]ethanone.
What is the SMILES notation for 1-(2-ethylpiperidin-1-yl)-2-[(2-fluorophenyl)methylsulfonyl]ethanone?
The canonical SMILES for 1-(2-ethylpiperidin-1-yl)-2-[(2-fluorophenyl)methylsulfonyl]ethanone is CCC1CCCCN1C(=O)CS(=O)(=O)Cc1ccccc1F.
What is the InChIKey of 1-(2-ethylpiperidin-1-yl)-2-[(2-fluorophenyl)methylsulfonyl]ethanone?
The InChIKey is VXHCKMXYTBLOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-2-14-8-5-6-10-18(14)16(19)12-22(20,21)11-13-7-3-4-9-15(13)17/h3-4,7,9,14H,2,5-6,8,10-12H2,1H3.
What are the key properties of 1-(2-ethylpiperidin-1-yl)-2-[(2-fluorophenyl)methylsulfonyl]ethanone?
1-(2-ethylpiperidin-1-yl)-2-[(2-fluorophenyl)methylsulfonyl]ethanone has a molecular weight of 327.42 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpiperidin-1-yl)-2-[(2-fluorophenyl)methylsulfonyl]ethanone is sourced from PubChem (CID 86989421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).