1-(4-aminophenyl)-2-ethylsulfonylbutan-1-one

C12H17NO3S — CID 102549650

IUPAC1-(4-aminophenyl)-2-ethylsulfonylbutan-1-one
SMILESCCC(C(=O)c1ccc(N)cc1)S(=O)(=O)CC
InChIInChI=1S/C12H17NO3S/c1-3-11(17(15,16)4-2)12(14)9-5-7-10(13)8-6-9/h5-8,11H,3-4,13H2,1-2H3
InChIKeyCNLLAVRXYMMJLC-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.66
Rot. Bonds5

About 1-(4-aminophenyl)-2-ethylsulfonylbutan-1-one

1-(4-aminophenyl)-2-ethylsulfonylbutan-1-one (PubChem CID 102549650) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-(4-aminophenyl)-2-ethylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-2-ethylsulfonylbutan-1-one
PubChem CID102549650
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name1-(4-aminophenyl)-2-ethylsulfonylbutan-1-one
SMILESCCC(C(=O)c1ccc(N)cc1)S(=O)(=O)CC
InChIInChI=1S/C12H17NO3S/c1-3-11(17(15,16)4-2)12(14)9-5-7-10(13)8-6-9/h5-8,11H,3-4,13H2,1-2H3
InChIKeyCNLLAVRXYMMJLC-UHFFFAOYSA-N
XLogP1.66
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.66
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

1-(4-aminophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one
CID 102549968
2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one
CID 102549663
1-(4-aminophenyl)-3-hydroxy-2-methylsulfonylpropan-1-one
CID 102549946
1-(4-chlorophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one
CID 102549969
N-[1-(4-aminophenyl)-2-methylsulfonylbutylidene]hydroxylamine
CID 131849823
(2R)-2-(4-aminophenyl)-1-(4-methylphenyl)butan-1-one
CID 95561132
1-(4-aminophenyl)-2-[bis(2-hydroxyethyl)amino]butan-1-one
CID 82256526
1,3-bis(4-aminophenyl)-2-pentylpropane-1,3-dione
CID 172726729
1-(4-aminophenyl)propan-1-one
CID 6270
2-[[1-(4-aminophenyl)-1-oxopropan-2-yl]amino]butanoic acid
CID 82258095
4-aminobenzoyl bromide;ethanesulfonate
CID 23349406
1-(4-aminophenyl)-2-chloro-2-ethylsulfonyl-2-iodoethanone
CID 102549728

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-2-ethylsulfonylbutan-1-one?
The IUPAC name of 1-(4-aminophenyl)-2-ethylsulfonylbutan-1-one (CID 102549650) is 1-(4-aminophenyl)-2-ethylsulfonylbutan-1-one.
What is the SMILES notation for 1-(4-aminophenyl)-2-ethylsulfonylbutan-1-one?
The canonical SMILES for 1-(4-aminophenyl)-2-ethylsulfonylbutan-1-one is CCC(C(=O)c1ccc(N)cc1)S(=O)(=O)CC.
What is the InChIKey of 1-(4-aminophenyl)-2-ethylsulfonylbutan-1-one?
The InChIKey is CNLLAVRXYMMJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-3-11(17(15,16)4-2)12(14)9-5-7-10(13)8-6-9/h5-8,11H,3-4,13H2,1-2H3.
What are the key properties of 1-(4-aminophenyl)-2-ethylsulfonylbutan-1-one?
1-(4-aminophenyl)-2-ethylsulfonylbutan-1-one has a molecular weight of 255.34 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-2-ethylsulfonylbutan-1-one is sourced from PubChem (CID 102549650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).