4-fluoro-3-methyl-N-(2-propan-2-ylsulfonylethyl)aniline

C12H18FNO2S — CID 106723660

IUPAC4-fluoro-3-methyl-N-(2-propan-2-ylsulfonylethyl)aniline
SMILESCc1cc(NCCS(=O)(=O)C(C)C)ccc1F
InChIInChI=1S/C12H18FNO2S/c1-9(2)17(15,16)7-6-14-11-4-5-12(13)10(3)8-11/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyAGAWILWMJJKJDA-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.37
Rot. Bonds5

About 4-fluoro-3-methyl-N-(2-propan-2-ylsulfonylethyl)aniline

4-fluoro-3-methyl-N-(2-propan-2-ylsulfonylethyl)aniline (PubChem CID 106723660) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-(2-propan-2-ylsulfonylethyl)aniline.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-(2-propan-2-ylsulfonylethyl)aniline
PubChem CID106723660
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name4-fluoro-3-methyl-N-(2-propan-2-ylsulfonylethyl)aniline
SMILESCc1cc(NCCS(=O)(=O)C(C)C)ccc1F
InChIInChI=1S/C12H18FNO2S/c1-9(2)17(15,16)7-6-14-11-4-5-12(13)10(3)8-11/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyAGAWILWMJJKJDA-UHFFFAOYSA-N
XLogP2.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-Thiophenamine, tetrahydro-N-(4-methylphenyl)-, 1,1-dioxide
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1-Butanesulfonic acid, 4-((4-amino-3-methylphenyl)(1-methylethyl)amino)-
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N-(2-methylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 2997953
N-(1,1-dioxido-2,3-dihydrothien-3-yl)-N-[3-(trifluoromethyl)phenyl]amine
CID 2886335
1-Propanesulfonic acid, 3-(ethyl(3-methylphenyl)amino)-
CID 169814
2-[3-(Aminomethyl)phenyl]-1,2-thiazolidine-1,1-dione
CID 24688479
2-[3-(1-Aminoethyl)phenyl]-1lambda6,2-thiazolidine-1,1-dione
CID 24688834
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CID 18378663
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CID 43444396

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-(2-propan-2-ylsulfonylethyl)aniline?
The IUPAC name of 4-fluoro-3-methyl-N-(2-propan-2-ylsulfonylethyl)aniline (CID 106723660) is 4-fluoro-3-methyl-N-(2-propan-2-ylsulfonylethyl)aniline.
What is the SMILES notation for 4-fluoro-3-methyl-N-(2-propan-2-ylsulfonylethyl)aniline?
The canonical SMILES for 4-fluoro-3-methyl-N-(2-propan-2-ylsulfonylethyl)aniline is Cc1cc(NCCS(=O)(=O)C(C)C)ccc1F.
What is the InChIKey of 4-fluoro-3-methyl-N-(2-propan-2-ylsulfonylethyl)aniline?
The InChIKey is AGAWILWMJJKJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-9(2)17(15,16)7-6-14-11-4-5-12(13)10(3)8-11/h4-5,8-9,14H,6-7H2,1-3H3.
What are the key properties of 4-fluoro-3-methyl-N-(2-propan-2-ylsulfonylethyl)aniline?
4-fluoro-3-methyl-N-(2-propan-2-ylsulfonylethyl)aniline has a molecular weight of 259.35 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-(2-propan-2-ylsulfonylethyl)aniline is sourced from PubChem (CID 106723660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).