2-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoro-4-methoxyaniline

C13H19FN2O3S2 — CID 66382345

IUPAC2-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoro-4-methoxyaniline
SMILESCCS(=O)(=O)C1CSCCN1c1cc(OC)c(F)cc1N
InChIInChI=1S/C13H19FN2O3S2/c1-3-21(17,18)13-8-20-5-4-16(13)11-7-12(19-2)9(14)6-10(11)15/h6-7,13H,3-5,8,15H2,1-2H3
InChIKeyCMQAMNAJJOSVAM-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.73
Rot. Bonds4

About 2-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoro-4-methoxyaniline

2-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoro-4-methoxyaniline (PubChem CID 66382345) has the molecular formula C13H19FN2O3S2 and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoro-4-methoxyaniline.

Molecular Properties

Compound Name2-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoro-4-methoxyaniline
PubChem CID66382345
Molecular FormulaC13H19FN2O3S2
Molecular Weight334.44 g/mol
Exact Mass334.08
IUPAC Name2-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoro-4-methoxyaniline
SMILESCCS(=O)(=O)C1CSCCN1c1cc(OC)c(F)cc1N
InChIInChI=1S/C13H19FN2O3S2/c1-3-21(17,18)13-8-20-5-4-16(13)11-7-12(19-2)9(14)6-10(11)15/h6-7,13H,3-5,8,15H2,1-2H3
InChIKeyCMQAMNAJJOSVAM-UHFFFAOYSA-N
XLogP1.73
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.73
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 2-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoro-4-methoxyaniline?
The IUPAC name of 2-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoro-4-methoxyaniline (CID 66382345) is 2-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoro-4-methoxyaniline.
What is the SMILES notation for 2-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoro-4-methoxyaniline?
The canonical SMILES for 2-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoro-4-methoxyaniline is CCS(=O)(=O)C1CSCCN1c1cc(OC)c(F)cc1N.
What is the InChIKey of 2-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoro-4-methoxyaniline?
The InChIKey is CMQAMNAJJOSVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S2/c1-3-21(17,18)13-8-20-5-4-16(13)11-7-12(19-2)9(14)6-10(11)15/h6-7,13H,3-5,8,15H2,1-2H3.
What are the key properties of 2-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoro-4-methoxyaniline?
2-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoro-4-methoxyaniline has a molecular weight of 334.44 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoro-4-methoxyaniline is sourced from PubChem (CID 66382345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).