4-ethylsulfonyl-N-(1-methylsulfinylpropan-2-yl)aniline

C12H19NO3S2 — CID 113486521

IUPAC4-ethylsulfonyl-N-(1-methylsulfinylpropan-2-yl)aniline
SMILESCCS(=O)(=O)c1ccc(NC(C)CS(C)=O)cc1
InChIInChI=1S/C12H19NO3S2/c1-4-18(15,16)12-7-5-11(6-8-12)13-10(2)9-17(3)14/h5-8,10,13H,4,9H2,1-3H3
InChIKeyIKRBBYHGHDKACH-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.66
Rot. Bonds6

About 4-ethylsulfonyl-N-(1-methylsulfinylpropan-2-yl)aniline

4-ethylsulfonyl-N-(1-methylsulfinylpropan-2-yl)aniline (PubChem CID 113486521) has the molecular formula C12H19NO3S2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-(1-methylsulfinylpropan-2-yl)aniline.

Molecular Properties

Compound Name4-ethylsulfonyl-N-(1-methylsulfinylpropan-2-yl)aniline
PubChem CID113486521
Molecular FormulaC12H19NO3S2
Molecular Weight289.42 g/mol
Exact Mass289.08
IUPAC Name4-ethylsulfonyl-N-(1-methylsulfinylpropan-2-yl)aniline
SMILESCCS(=O)(=O)c1ccc(NC(C)CS(C)=O)cc1
InChIInChI=1S/C12H19NO3S2/c1-4-18(15,16)12-7-5-11(6-8-12)13-10(2)9-17(3)14/h5-8,10,13H,4,9H2,1-3H3
InChIKeyIKRBBYHGHDKACH-UHFFFAOYSA-N
XLogP1.66
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylsulfonylanilino)propan-1-ol
CID 43500287
4-ethylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64630538
4-ethylsulfonyl-N-(1-methoxypropan-2-yl)aniline
CID 43453355
methyl 3-(4-ethylsulfonylanilino)butanoate
CID 114283860
N-(3-ethylpentan-2-yl)-4-ethylsulfonylaniline
CID 63838875
(2S)-2-(4-ethylsulfonylanilino)-3-methylbutan-1-ol
CID 79246558
(2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid
CID 94161069
4-ethylsulfonyl-N-[1-(4-methylphenyl)ethyl]aniline
CID 43689688
4-ethylsulfonyl-N-(2-methylpropyl)aniline
CID 43453340
4-[1-(4-ethylsulfonylanilino)ethyl]phenol
CID 43689686
2-[1-(4-ethylsulfonylanilino)ethyl]aniline
CID 60869841
N-(6-methylheptan-2-yl)-4-propylsulfonylaniline
CID 63540868

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-(1-methylsulfinylpropan-2-yl)aniline?
The IUPAC name of 4-ethylsulfonyl-N-(1-methylsulfinylpropan-2-yl)aniline (CID 113486521) is 4-ethylsulfonyl-N-(1-methylsulfinylpropan-2-yl)aniline.
What is the SMILES notation for 4-ethylsulfonyl-N-(1-methylsulfinylpropan-2-yl)aniline?
The canonical SMILES for 4-ethylsulfonyl-N-(1-methylsulfinylpropan-2-yl)aniline is CCS(=O)(=O)c1ccc(NC(C)CS(C)=O)cc1.
What is the InChIKey of 4-ethylsulfonyl-N-(1-methylsulfinylpropan-2-yl)aniline?
The InChIKey is IKRBBYHGHDKACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S2/c1-4-18(15,16)12-7-5-11(6-8-12)13-10(2)9-17(3)14/h5-8,10,13H,4,9H2,1-3H3.
What are the key properties of 4-ethylsulfonyl-N-(1-methylsulfinylpropan-2-yl)aniline?
4-ethylsulfonyl-N-(1-methylsulfinylpropan-2-yl)aniline has a molecular weight of 289.42 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-(1-methylsulfinylpropan-2-yl)aniline is sourced from PubChem (CID 113486521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).