3,5-difluoro-4-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline

C13H12F2N2O3S — CID 63986924

IUPAC3,5-difluoro-4-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline
SMILESCOc1cccc(CS(=O)(=O)c2c(F)cc(N)cc2F)n1
InChIInChI=1S/C13H12F2N2O3S/c1-20-12-4-2-3-9(17-12)7-21(18,19)13-10(14)5-8(16)6-11(13)15/h2-6H,7,16H2,1H3
InChIKeyAMIZEXSAAVABHA-UHFFFAOYSA-N
MW314.31 g/mol
LogP1.92
Rot. Bonds4

About 3,5-difluoro-4-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline

3,5-difluoro-4-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline (PubChem CID 63986924) has the molecular formula C13H12F2N2O3S and a molecular weight of 314.31 g/mol. Its IUPAC name is 3,5-difluoro-4-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name3,5-difluoro-4-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline
PubChem CID63986924
Molecular FormulaC13H12F2N2O3S
Molecular Weight314.31 g/mol
Exact Mass314.05
IUPAC Name3,5-difluoro-4-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline
SMILESCOc1cccc(CS(=O)(=O)c2c(F)cc(N)cc2F)n1
InChIInChI=1S/C13H12F2N2O3S/c1-20-12-4-2-3-9(17-12)7-21(18,19)13-10(14)5-8(16)6-11(13)15/h2-6H,7,16H2,1H3
InChIKeyAMIZEXSAAVABHA-UHFFFAOYSA-N
XLogP1.92
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 51.92
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 3,5-difluoro-4-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline?
The IUPAC name of 3,5-difluoro-4-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline (CID 63986924) is 3,5-difluoro-4-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline.
What is the SMILES notation for 3,5-difluoro-4-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline?
The canonical SMILES for 3,5-difluoro-4-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline is COc1cccc(CS(=O)(=O)c2c(F)cc(N)cc2F)n1.
What is the InChIKey of 3,5-difluoro-4-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline?
The InChIKey is AMIZEXSAAVABHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3S/c1-20-12-4-2-3-9(17-12)7-21(18,19)13-10(14)5-8(16)6-11(13)15/h2-6H,7,16H2,1H3.
What are the key properties of 3,5-difluoro-4-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline?
3,5-difluoro-4-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline has a molecular weight of 314.31 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(6-methoxy-2-pyridinyl)methylsulfonyl]aniline is sourced from PubChem (CID 63986924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).