2-fluoro-4-(4-methylpentylsulfonyl)aniline

C12H18FNO2S — CID 83163544

IUPAC2-fluoro-4-(4-methylpentylsulfonyl)aniline
SMILESCC(C)CCCS(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H18FNO2S/c1-9(2)4-3-7-17(15,16)10-5-6-12(14)11(13)8-10/h5-6,8-9H,3-4,7,14H2,1-2H3
InChIKeyAROXVKBWMFSWSS-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.62
Rot. Bonds5

About 2-fluoro-4-(4-methylpentylsulfonyl)aniline

2-fluoro-4-(4-methylpentylsulfonyl)aniline (PubChem CID 83163544) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-fluoro-4-(4-methylpentylsulfonyl)aniline.

Molecular Properties

Compound Name2-fluoro-4-(4-methylpentylsulfonyl)aniline
PubChem CID83163544
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name2-fluoro-4-(4-methylpentylsulfonyl)aniline
SMILESCC(C)CCCS(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H18FNO2S/c1-9(2)4-3-7-17(15,16)10-5-6-12(14)11(13)8-10/h5-6,8-9H,3-4,7,14H2,1-2H3
InChIKeyAROXVKBWMFSWSS-UHFFFAOYSA-N
XLogP2.62
TPSA60.16 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 ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(3-ethylsulfanylpropylsulfonyl)-2-fluoroaniline
CID 113474815
4-fluoro-2-(4-methylpentylsulfonyl)aniline
CID 83163308
4-(2-butoxyethylsulfonyl)-2-fluoroaniline
CID 81187538
4-amino-3-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 82843843
4-amino-N-cyclopropyl-3-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 82844706
4-amino-N-[2-(dimethylamino)ethyl]-3-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 82845498
5-(3,4-difluorophenyl)sulfonyl-N-propylpentan-2-amine
CID 64645664
4-amino-3-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 82844340
4-amino-3-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 83177701
3-methoxy-4-(4-methylpentylsulfonyl)aniline
CID 83163001
4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline
CID 82844575
2-(4-amino-3-fluorophenyl)sulfonyl-N-(1-methoxypropan-2-yl)acetamide
CID 81186724

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-methylpentylsulfonyl)aniline?
The IUPAC name of 2-fluoro-4-(4-methylpentylsulfonyl)aniline (CID 83163544) is 2-fluoro-4-(4-methylpentylsulfonyl)aniline.
What is the SMILES notation for 2-fluoro-4-(4-methylpentylsulfonyl)aniline?
The canonical SMILES for 2-fluoro-4-(4-methylpentylsulfonyl)aniline is CC(C)CCCS(=O)(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 2-fluoro-4-(4-methylpentylsulfonyl)aniline?
The InChIKey is AROXVKBWMFSWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-9(2)4-3-7-17(15,16)10-5-6-12(14)11(13)8-10/h5-6,8-9H,3-4,7,14H2,1-2H3.
What are the key properties of 2-fluoro-4-(4-methylpentylsulfonyl)aniline?
2-fluoro-4-(4-methylpentylsulfonyl)aniline has a molecular weight of 259.35 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-methylpentylsulfonyl)aniline is sourced from PubChem (CID 83163544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).