N-(1-ethylsulfonylpropan-2-yl)-4-(trifluoromethylsulfanyl)aniline

C12H16F3NO2S2 — CID 115929075

IUPACN-(1-ethylsulfonylpropan-2-yl)-4-(trifluoromethylsulfanyl)aniline
SMILESCCS(=O)(=O)CC(C)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO2S2/c1-3-20(17,18)8-9(2)16-10-4-6-11(7-5-10)19-12(13,14)15/h4-7,9,16H,3,8H2,1-2H3
InChIKeyRPKXAHALPASHJS-UHFFFAOYSA-N
MW327.39 g/mol
LogP3.53
Rot. Bonds6

About N-(1-ethylsulfonylpropan-2-yl)-4-(trifluoromethylsulfanyl)aniline

N-(1-ethylsulfonylpropan-2-yl)-4-(trifluoromethylsulfanyl)aniline (PubChem CID 115929075) has the molecular formula C12H16F3NO2S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is N-(1-ethylsulfonylpropan-2-yl)-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-(1-ethylsulfonylpropan-2-yl)-4-(trifluoromethylsulfanyl)aniline
PubChem CID115929075
Molecular FormulaC12H16F3NO2S2
Molecular Weight327.39 g/mol
Exact Mass327.06
IUPAC NameN-(1-ethylsulfonylpropan-2-yl)-4-(trifluoromethylsulfanyl)aniline
SMILESCCS(=O)(=O)CC(C)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO2S2/c1-3-20(17,18)8-9(2)16-10-4-6-11(7-5-10)19-12(13,14)15/h4-7,9,16H,3,8H2,1-2H3
InChIKeyRPKXAHALPASHJS-UHFFFAOYSA-N
XLogP3.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 5351
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CID 735904
Thiol-aryl sulfone, 13
CID 25138253
Thiol-aryl sulfone, 16
CID 25138254
4-[4-(Methylamino)phenyl]sulfonylaniline
CID 504062
N-Methyl-2-(methylsulfonyl)benzenamine
CID 14196351
N1-ethyl-4-trifluoromethanesulfonylbenzene-1,2-diamine
CID 703518
4-(2-Diethylaminoethylsulfonyl)-aniline
CID 414214
1-[2-Fluoro-4-(methylsulfonyl)phenyl]piperazine
CID 2782730
4-fluoro-N-(4-(methylsulfonyl)phenyl)aniline
CID 46937407
Thiol-aryl sulfone, 25
CID 25138257

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonylpropan-2-yl)-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-(1-ethylsulfonylpropan-2-yl)-4-(trifluoromethylsulfanyl)aniline (CID 115929075) is N-(1-ethylsulfonylpropan-2-yl)-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-(1-ethylsulfonylpropan-2-yl)-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-(1-ethylsulfonylpropan-2-yl)-4-(trifluoromethylsulfanyl)aniline is CCS(=O)(=O)CC(C)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-(1-ethylsulfonylpropan-2-yl)-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is RPKXAHALPASHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2S2/c1-3-20(17,18)8-9(2)16-10-4-6-11(7-5-10)19-12(13,14)15/h4-7,9,16H,3,8H2,1-2H3.
What are the key properties of N-(1-ethylsulfonylpropan-2-yl)-4-(trifluoromethylsulfanyl)aniline?
N-(1-ethylsulfonylpropan-2-yl)-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 327.39 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpropan-2-yl)-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 115929075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).