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

C11H15FN2O4S3 — CID 66383350

IUPAC4-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
SMILESCS(=O)(=O)C1CSCCN1S(=O)(=O)c1cc(F)ccc1N
InChIInChI=1S/C11H15FN2O4S3/c1-20(15,16)11-7-19-5-4-14(11)21(17,18)10-6-8(12)2-3-9(10)13/h2-3,6,11H,4-5,7,13H2,1H3
InChIKeyBKFXTSPDYUVMHE-UHFFFAOYSA-N
MW354.45 g/mol
LogP0.52
Rot. Bonds3

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

4-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline (PubChem CID 66383350) has the molecular formula C11H15FN2O4S3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline.

Molecular Properties

Compound Name4-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
PubChem CID66383350
Molecular FormulaC11H15FN2O4S3
Molecular Weight354.45 g/mol
Exact Mass354.02
IUPAC Name4-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
SMILESCS(=O)(=O)C1CSCCN1S(=O)(=O)c1cc(F)ccc1N
InChIInChI=1S/C11H15FN2O4S3/c1-20(15,16)11-7-19-5-4-14(11)21(17,18)10-6-8(12)2-3-9(10)13/h2-3,6,11H,4-5,7,13H2,1H3
InChIKeyBKFXTSPDYUVMHE-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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Related Compounds

5-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66381989
2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66381991
2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66382764
4-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66381988
3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66383927
4-(2-bromophenyl)sulfonyl-3-methylsulfonylthiomorpholine
CID 66384439
3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66383160
4-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-3-methylsulfonylthiomorpholine
CID 66381886
4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542775
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluoroaniline
CID 93398177
2-(4-fluorophenyl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethanamine
CID 66382953
4-fluoro-2-(2-propylpiperidin-1-yl)sulfonylaniline
CID 83052783

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline?
The IUPAC name of 4-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline (CID 66383350) is 4-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline.
What is the SMILES notation for 4-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline?
The canonical SMILES for 4-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline is CS(=O)(=O)C1CSCCN1S(=O)(=O)c1cc(F)ccc1N.
What is the InChIKey of 4-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline?
The InChIKey is BKFXTSPDYUVMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O4S3/c1-20(15,16)11-7-19-5-4-14(11)21(17,18)10-6-8(12)2-3-9(10)13/h2-3,6,11H,4-5,7,13H2,1H3.
What are the key properties of 4-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline?
4-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 4-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline is sourced from PubChem (CID 66383350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).