N-(1-ethylsulfonylpropan-2-yl)-2,5-difluoro-4-methylaniline

C12H17F2NO2S — CID 103584982

IUPACN-(1-ethylsulfonylpropan-2-yl)-2,5-difluoro-4-methylaniline
SMILESCCS(=O)(=O)CC(C)Nc1cc(F)c(C)cc1F
InChIInChI=1S/C12H17F2NO2S/c1-4-18(16,17)7-9(3)15-12-6-10(13)8(2)5-11(12)14/h5-6,9,15H,4,7H2,1-3H3
InChIKeyIBEJQXXTNWOKKV-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.51
Rot. Bonds5

About N-(1-ethylsulfonylpropan-2-yl)-2,5-difluoro-4-methylaniline

N-(1-ethylsulfonylpropan-2-yl)-2,5-difluoro-4-methylaniline (PubChem CID 103584982) has the molecular formula C12H17F2NO2S and a molecular weight of 277.34 g/mol. Its IUPAC name is N-(1-ethylsulfonylpropan-2-yl)-2,5-difluoro-4-methylaniline.

Molecular Properties

Compound NameN-(1-ethylsulfonylpropan-2-yl)-2,5-difluoro-4-methylaniline
PubChem CID103584982
Molecular FormulaC12H17F2NO2S
Molecular Weight277.34 g/mol
Exact Mass277.09
IUPAC NameN-(1-ethylsulfonylpropan-2-yl)-2,5-difluoro-4-methylaniline
SMILESCCS(=O)(=O)CC(C)Nc1cc(F)c(C)cc1F
InChIInChI=1S/C12H17F2NO2S/c1-4-18(16,17)7-9(3)15-12-6-10(13)8(2)5-11(12)14/h5-6,9,15H,4,7H2,1-3H3
InChIKeyIBEJQXXTNWOKKV-UHFFFAOYSA-N
XLogP2.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-ethoxypropan-2-yl)-2,5-difluoro-4-methylaniline
CID 103585345
N-(1-ethylsulfonylpropan-2-yl)-2-fluoroaniline
CID 115921635
N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxy-2-methylaniline
CID 115916509
2,5-difluoro-4-methyl-N-(4-phenylbutan-2-yl)aniline
CID 103585001
3-(2,5-difluoro-4-methylanilino)butan-2-ol
CID 103585594
3-(2,5-difluoro-4-methylanilino)pentanenitrile
CID 103585766
N-but-3-yn-2-yl-2,5-difluoro-4-methylaniline
CID 103585508
4-ethoxy-N-(1-ethylsulfonylpropan-2-yl)-2-methylaniline
CID 115916635
2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629535
2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile
CID 56789855
N-(1-ethylsulfonylpropan-2-yl)-4-fluoroaniline
CID 115916758
N-carbamoyl-2-(2,5-difluoro-4-methylanilino)propanamide
CID 103585757

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonylpropan-2-yl)-2,5-difluoro-4-methylaniline?
The IUPAC name of N-(1-ethylsulfonylpropan-2-yl)-2,5-difluoro-4-methylaniline (CID 103584982) is N-(1-ethylsulfonylpropan-2-yl)-2,5-difluoro-4-methylaniline.
What is the SMILES notation for N-(1-ethylsulfonylpropan-2-yl)-2,5-difluoro-4-methylaniline?
The canonical SMILES for N-(1-ethylsulfonylpropan-2-yl)-2,5-difluoro-4-methylaniline is CCS(=O)(=O)CC(C)Nc1cc(F)c(C)cc1F.
What is the InChIKey of N-(1-ethylsulfonylpropan-2-yl)-2,5-difluoro-4-methylaniline?
The InChIKey is IBEJQXXTNWOKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2S/c1-4-18(16,17)7-9(3)15-12-6-10(13)8(2)5-11(12)14/h5-6,9,15H,4,7H2,1-3H3.
What are the key properties of N-(1-ethylsulfonylpropan-2-yl)-2,5-difluoro-4-methylaniline?
N-(1-ethylsulfonylpropan-2-yl)-2,5-difluoro-4-methylaniline has a molecular weight of 277.34 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpropan-2-yl)-2,5-difluoro-4-methylaniline is sourced from PubChem (CID 103584982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).