3-fluoro-5-(pyridin-2-ylmethylsulfonyl)aniline

C12H11FN2O2S — CID 81183876

IUPAC3-fluoro-5-(pyridin-2-ylmethylsulfonyl)aniline
SMILESNc1cc(F)cc(S(=O)(=O)Cc2ccccn2)c1
InChIInChI=1S/C12H11FN2O2S/c13-9-5-10(14)7-12(6-9)18(16,17)8-11-3-1-2-4-15-11/h1-7H,8,14H2
InChIKeyZOMRXMREVUCERK-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.78
Rot. Bonds3

About 3-fluoro-5-(pyridin-2-ylmethylsulfonyl)aniline

3-fluoro-5-(pyridin-2-ylmethylsulfonyl)aniline (PubChem CID 81183876) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-fluoro-5-(pyridin-2-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name3-fluoro-5-(pyridin-2-ylmethylsulfonyl)aniline
PubChem CID81183876
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name3-fluoro-5-(pyridin-2-ylmethylsulfonyl)aniline
SMILESNc1cc(F)cc(S(=O)(=O)Cc2ccccn2)c1
InChIInChI=1S/C12H11FN2O2S/c13-9-5-10(14)7-12(6-9)18(16,17)8-11-3-1-2-4-15-11/h1-7H,8,14H2
InChIKeyZOMRXMREVUCERK-UHFFFAOYSA-N
XLogP1.78
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.78
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

3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline
CID 112651611
3-fluoro-4-(pyridin-2-ylmethylsulfonyl)aniline
CID 81192175
2-fluoro-5-(pyridin-2-ylmethylsulfonyl)benzoic acid
CID 43323590
3-amino-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 16795667
4-amino-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 3663787
3-[(4-bromo-2-fluorophenyl)methylsulfonyl]-5-fluoroaniline
CID 81183627
4-fluoro-2,6-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 107326525
3-[(3-chlorothiophen-2-yl)methylsulfonyl]-5-fluoroaniline
CID 112749685
3-fluoro-5-(methoxymethylsulfonyl)aniline
CID 81183461
pyridin-2-ylmethanesulfonyl chloride
CID 3707521
3-amino-5-fluoro-4-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 116791368
2-(difluoromethylsulfonylmethyl)pyridine
CID 66972194

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(pyridin-2-ylmethylsulfonyl)aniline?
The IUPAC name of 3-fluoro-5-(pyridin-2-ylmethylsulfonyl)aniline (CID 81183876) is 3-fluoro-5-(pyridin-2-ylmethylsulfonyl)aniline.
What is the SMILES notation for 3-fluoro-5-(pyridin-2-ylmethylsulfonyl)aniline?
The canonical SMILES for 3-fluoro-5-(pyridin-2-ylmethylsulfonyl)aniline is Nc1cc(F)cc(S(=O)(=O)Cc2ccccn2)c1.
What is the InChIKey of 3-fluoro-5-(pyridin-2-ylmethylsulfonyl)aniline?
The InChIKey is ZOMRXMREVUCERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c13-9-5-10(14)7-12(6-9)18(16,17)8-11-3-1-2-4-15-11/h1-7H,8,14H2.
What are the key properties of 3-fluoro-5-(pyridin-2-ylmethylsulfonyl)aniline?
3-fluoro-5-(pyridin-2-ylmethylsulfonyl)aniline has a molecular weight of 266.30 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(pyridin-2-ylmethylsulfonyl)aniline is sourced from PubChem (CID 81183876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).