1-(4-aminophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone

C14H20N2O3S — CID 116548748

IUPAC1-(4-aminophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
SMILESCS(=O)(=O)N1CCCC(CC(=O)c2ccc(N)cc2)C1
InChIInChI=1S/C14H20N2O3S/c1-20(18,19)16-8-2-3-11(10-16)9-14(17)12-4-6-13(15)7-5-12/h4-7,11H,2-3,8-10,15H2,1H3
InChIKeyIDHBYVGCDQQICP-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.51
Rot. Bonds4

About 1-(4-aminophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone

1-(4-aminophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone (PubChem CID 116548748) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-(4-aminophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-aminophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
PubChem CID116548748
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name1-(4-aminophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
SMILESCS(=O)(=O)N1CCCC(CC(=O)c2ccc(N)cc2)C1
InChIInChI=1S/C14H20N2O3S/c1-20(18,19)16-8-2-3-11(10-16)9-14(17)12-4-6-13(15)7-5-12/h4-7,11H,2-3,8-10,15H2,1H3
InChIKeyIDHBYVGCDQQICP-UHFFFAOYSA-N
XLogP1.51
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(1-methylsulfonylpiperidin-3-yl)methoxymethyl]aniline
CID 79604451
1-(2-methylsulfanylphenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 115784266
1-(5-ethylthiophen-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 115784268
1-(2-methyl-3-pyridinyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 105116188
3-amino-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one
CID 116560110
1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid
CID 79611507
1-(2,5-dichlorothiophen-3-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 107967700
methyl 2-(1-methylsulfonylpiperidin-3-yl)acetate
CID 106942546
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116585133
1-(4-chlorophenyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
CID 79611252
1-[1-(aminomethyl)cyclobutyl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116600281
4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 79611561

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone?
The IUPAC name of 1-(4-aminophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone (CID 116548748) is 1-(4-aminophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone.
What is the SMILES notation for 1-(4-aminophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone?
The canonical SMILES for 1-(4-aminophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone is CS(=O)(=O)N1CCCC(CC(=O)c2ccc(N)cc2)C1.
What is the InChIKey of 1-(4-aminophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone?
The InChIKey is IDHBYVGCDQQICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-20(18,19)16-8-2-3-11(10-16)9-14(17)12-4-6-13(15)7-5-12/h4-7,11H,2-3,8-10,15H2,1H3.
What are the key properties of 1-(4-aminophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone?
1-(4-aminophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone has a molecular weight of 296.39 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone is sourced from PubChem (CID 116548748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).