3-fluoro-5-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline

C13H13FN2O3S — CID 81182864

IUPAC3-fluoro-5-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline
SMILESCOc1cccc(CS(=O)(=O)c2cc(N)cc(F)c2)n1
InChIInChI=1S/C13H13FN2O3S/c1-19-13-4-2-3-11(16-13)8-20(17,18)12-6-9(14)5-10(15)7-12/h2-7H,8,15H2,1H3
InChIKeyZPWZTVNRQLEQSA-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.79
Rot. Bonds4

About 3-fluoro-5-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline

3-fluoro-5-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline (PubChem CID 81182864) has the molecular formula C13H13FN2O3S and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-fluoro-5-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline
PubChem CID81182864
Molecular FormulaC13H13FN2O3S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name3-fluoro-5-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline
SMILESCOc1cccc(CS(=O)(=O)c2cc(N)cc(F)c2)n1
InChIInChI=1S/C13H13FN2O3S/c1-19-13-4-2-3-11(16-13)8-20(17,18)12-6-9(14)5-10(15)7-12/h2-7H,8,15H2,1H3
InChIKeyZPWZTVNRQLEQSA-UHFFFAOYSA-N
XLogP1.79
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline?
The IUPAC name of 3-fluoro-5-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline (CID 81182864) is 3-fluoro-5-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline.
What is the SMILES notation for 3-fluoro-5-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline?
The canonical SMILES for 3-fluoro-5-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline is COc1cccc(CS(=O)(=O)c2cc(N)cc(F)c2)n1.
What is the InChIKey of 3-fluoro-5-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline?
The InChIKey is ZPWZTVNRQLEQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S/c1-19-13-4-2-3-11(16-13)8-20(17,18)12-6-9(14)5-10(15)7-12/h2-7H,8,15H2,1H3.
What are the key properties of 3-fluoro-5-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline?
3-fluoro-5-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline has a molecular weight of 296.32 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline is sourced from PubChem (CID 81182864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).