5-fluoro-2-(2-propan-2-yloxyethylsulfonyl)aniline

C11H16FNO3S — CID 81184691

IUPAC5-fluoro-2-(2-propan-2-yloxyethylsulfonyl)aniline
SMILESCC(C)OCCS(=O)(=O)c1ccc(F)cc1N
InChIInChI=1S/C11H16FNO3S/c1-8(2)16-5-6-17(14,15)11-4-3-9(12)7-10(11)13/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeySKJZXNBXRIIPAN-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.61
Rot. Bonds5

About 5-fluoro-2-(2-propan-2-yloxyethylsulfonyl)aniline

5-fluoro-2-(2-propan-2-yloxyethylsulfonyl)aniline (PubChem CID 81184691) has the molecular formula C11H16FNO3S and a molecular weight of 261.32 g/mol. Its IUPAC name is 5-fluoro-2-(2-propan-2-yloxyethylsulfonyl)aniline.

Molecular Properties

Compound Name5-fluoro-2-(2-propan-2-yloxyethylsulfonyl)aniline
PubChem CID81184691
Molecular FormulaC11H16FNO3S
Molecular Weight261.32 g/mol
Exact Mass261.08
IUPAC Name5-fluoro-2-(2-propan-2-yloxyethylsulfonyl)aniline
SMILESCC(C)OCCS(=O)(=O)c1ccc(F)cc1N
InChIInChI=1S/C11H16FNO3S/c1-8(2)16-5-6-17(14,15)11-4-3-9(12)7-10(11)13/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeySKJZXNBXRIIPAN-UHFFFAOYSA-N
XLogP1.61
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104758427
5-fluoro-2-(2-methylpropylsulfonyl)aniline
CID 81185051
N-(2-amino-5-fluorophenyl)-2-propan-2-yloxyethanesulfonamide
CID 79594056
1-(2-amino-4-fluorophenyl)sulfonylpropan-2-ol
CID 107889509
5-fluoro-2-octylsulfonylaniline
CID 81185523
5-fluoro-2-(2-phenylsulfanylethylsulfonyl)aniline
CID 81184875
2-amino-5-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81052971
5-fluoro-2-methylsulfonylaniline
CID 22567345
5-fluoro-2-(2-pyrrolidin-1-ylethylsulfonyl)aniline
CID 114015319
5-fluoro-2-(3-phenylpropylsulfonyl)aniline
CID 81186290
2-amino-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82948431
2-[(3,5-difluorophenyl)methylsulfonyl]-5-fluoroaniline
CID 105411581

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-propan-2-yloxyethylsulfonyl)aniline?
The IUPAC name of 5-fluoro-2-(2-propan-2-yloxyethylsulfonyl)aniline (CID 81184691) is 5-fluoro-2-(2-propan-2-yloxyethylsulfonyl)aniline.
What is the SMILES notation for 5-fluoro-2-(2-propan-2-yloxyethylsulfonyl)aniline?
The canonical SMILES for 5-fluoro-2-(2-propan-2-yloxyethylsulfonyl)aniline is CC(C)OCCS(=O)(=O)c1ccc(F)cc1N.
What is the InChIKey of 5-fluoro-2-(2-propan-2-yloxyethylsulfonyl)aniline?
The InChIKey is SKJZXNBXRIIPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO3S/c1-8(2)16-5-6-17(14,15)11-4-3-9(12)7-10(11)13/h3-4,7-8H,5-6,13H2,1-2H3.
What are the key properties of 5-fluoro-2-(2-propan-2-yloxyethylsulfonyl)aniline?
5-fluoro-2-(2-propan-2-yloxyethylsulfonyl)aniline has a molecular weight of 261.32 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-propan-2-yloxyethylsulfonyl)aniline is sourced from PubChem (CID 81184691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).