1-(4-aminophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one

C11H15NO4S — CID 102549968

IUPAC1-(4-aminophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one
SMILESCCS(=O)(=O)C(CO)C(=O)c1ccc(N)cc1
InChIInChI=1S/C11H15NO4S/c1-2-17(15,16)10(7-13)11(14)8-3-5-9(12)6-4-8/h3-6,10,13H,2,7,12H2,1H3
InChIKeyPOYOGAROVNKNCO-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.25
Rot. Bonds5

About 1-(4-aminophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one

1-(4-aminophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one (PubChem CID 102549968) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 1-(4-aminophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one
PubChem CID102549968
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name1-(4-aminophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one
SMILESCCS(=O)(=O)C(CO)C(=O)c1ccc(N)cc1
InChIInChI=1S/C11H15NO4S/c1-2-17(15,16)10(7-13)11(14)8-3-5-9(12)6-4-8/h3-6,10,13H,2,7,12H2,1H3
InChIKeyPOYOGAROVNKNCO-UHFFFAOYSA-N
XLogP0.25
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminophenyl)-2-ethylsulfonylbutan-1-one
CID 102549650
1-(4-aminophenyl)-3-hydroxy-2-methylsulfonylpropan-1-one
CID 102549946
1-(4-chlorophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one
CID 102549969
2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one
CID 102549663
1,3-bis(4-aminophenyl)-2-pentylpropane-1,3-dione
CID 172726729
1-(4-aminophenyl)-2-[bis(2-hydroxyethyl)amino]butan-1-one
CID 82256526
3-hydroxy-2-methylsulfonyl-1-(4-nitrophenyl)propan-1-one
CID 102549945
1-(4-aminophenyl)propan-1-one
CID 6270
4-aminobenzoyl bromide;ethanesulfonate
CID 23349406
1-(4-aminophenyl)-2-chloro-2-ethylsulfonyl-2-iodoethanone
CID 102549728
(2R)-2-(4-aminophenyl)-1-(4-methylphenyl)butan-1-one
CID 95561132
(2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one
CID 124508240

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one?
The IUPAC name of 1-(4-aminophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one (CID 102549968) is 1-(4-aminophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one.
What is the SMILES notation for 1-(4-aminophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one?
The canonical SMILES for 1-(4-aminophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one is CCS(=O)(=O)C(CO)C(=O)c1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one?
The InChIKey is POYOGAROVNKNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-2-17(15,16)10(7-13)11(14)8-3-5-9(12)6-4-8/h3-6,10,13H,2,7,12H2,1H3.
What are the key properties of 1-(4-aminophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one?
1-(4-aminophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one has a molecular weight of 257.31 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one is sourced from PubChem (CID 102549968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).