5-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline

C11H15FN2O4S3 — CID 66382962

IUPAC5-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
SMILESCS(=O)(=O)C1CSCCN1S(=O)(=O)c1ccc(F)cc1N
InChIInChI=1S/C11H15FN2O4S3/c1-20(15,16)11-7-19-5-4-14(11)21(17,18)10-3-2-8(12)6-9(10)13/h2-3,6,11H,4-5,7,13H2,1H3
InChIKeyVTFIIZYZTWGYRP-UHFFFAOYSA-N
MW354.45 g/mol
LogP0.52
Rot. Bonds3

About 5-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline

5-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline (PubChem CID 66382962) has the molecular formula C11H15FN2O4S3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 5-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline.

Molecular Properties

Compound Name5-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
PubChem CID66382962
Molecular FormulaC11H15FN2O4S3
Molecular Weight354.45 g/mol
Exact Mass354.02
IUPAC Name5-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
SMILESCS(=O)(=O)C1CSCCN1S(=O)(=O)c1ccc(F)cc1N
InChIInChI=1S/C11H15FN2O4S3/c1-20(15,16)11-7-19-5-4-14(11)21(17,18)10-3-2-8(12)6-9(10)13/h2-3,6,11H,4-5,7,13H2,1H3
InChIKeyVTFIIZYZTWGYRP-UHFFFAOYSA-N
XLogP0.52
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline?
The IUPAC name of 5-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline (CID 66382962) is 5-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline.
What is the SMILES notation for 5-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline?
The canonical SMILES for 5-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline is CS(=O)(=O)C1CSCCN1S(=O)(=O)c1ccc(F)cc1N.
What is the InChIKey of 5-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline?
The InChIKey is VTFIIZYZTWGYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O4S3/c1-20(15,16)11-7-19-5-4-14(11)21(17,18)10-3-2-8(12)6-9(10)13/h2-3,6,11H,4-5,7,13H2,1H3.
What are the key properties of 5-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline?
5-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline has a molecular weight of 354.45 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline is sourced from PubChem (CID 66382962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).