3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline

C13H13FN2O2S — CID 112651611

IUPAC3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline
SMILESCc1cccnc1CS(=O)(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C13H13FN2O2S/c1-9-3-2-4-16-13(9)8-19(17,18)12-6-10(14)5-11(15)7-12/h2-7H,8,15H2,1H3
InChIKeyVAEQCVHKPJZUDE-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.09
Rot. Bonds3

About 3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline

3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline (PubChem CID 112651611) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline
PubChem CID112651611
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline
SMILESCc1cccnc1CS(=O)(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C13H13FN2O2S/c1-9-3-2-4-16-13(9)8-19(17,18)12-6-10(14)5-11(15)7-12/h2-7H,8,15H2,1H3
InChIKeyVAEQCVHKPJZUDE-UHFFFAOYSA-N
XLogP2.09
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.09
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-(pyridin-2-ylmethylsulfonyl)aniline
CID 81183876
3-fluoro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline
CID 112651599
3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline
CID 112651610
3-fluoro-5-(thiophen-2-ylmethylsulfonyl)aniline
CID 81184049
4-amino-3-fluoro-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide
CID 82844259
5-amino-2-fluoro-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide
CID 63305909
2-chloro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]benzoic acid
CID 107090572
2-[(3-methyl-2-pyridinyl)methylsulfonyl]ethanamine
CID 112651586
3-fluoro-5-(methoxymethylsulfonyl)aniline
CID 81183461
2-[(3-methyl-2-pyridinyl)methylsulfonyl]acetic acid
CID 112650397
3-[3-(dimethylamino)propylsulfonyl]-5-fluoroaniline
CID 114526905
3-[(4-bromo-2-fluorophenyl)methylsulfonyl]-5-fluoroaniline
CID 81183627

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline?
The IUPAC name of 3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline (CID 112651611) is 3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline.
What is the SMILES notation for 3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline?
The canonical SMILES for 3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline is Cc1cccnc1CS(=O)(=O)c1cc(N)cc(F)c1.
What is the InChIKey of 3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline?
The InChIKey is VAEQCVHKPJZUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-9-3-2-4-16-13(9)8-19(17,18)12-6-10(14)5-11(15)7-12/h2-7H,8,15H2,1H3.
What are the key properties of 3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline?
3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline has a molecular weight of 280.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline is sourced from PubChem (CID 112651611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).