5-methylsulfonyl-2-(3-methylsulfonylthiomorpholin-4-yl)aniline

C12H18N2O4S3 — CID 66383352

IUPAC5-methylsulfonyl-2-(3-methylsulfonylthiomorpholin-4-yl)aniline
SMILESCS(=O)(=O)c1ccc(N2CCSCC2S(C)(=O)=O)c(N)c1
InChIInChI=1S/C12H18N2O4S3/c1-20(15,16)9-3-4-11(10(13)7-9)14-5-6-19-8-12(14)21(2,17)18/h3-4,7,12H,5-6,8,13H2,1-2H3
InChIKeyMELIDIZSXFUWFJ-UHFFFAOYSA-N
MW350.49 g/mol
LogP0.60
Rot. Bonds3

About 5-methylsulfonyl-2-(3-methylsulfonylthiomorpholin-4-yl)aniline

5-methylsulfonyl-2-(3-methylsulfonylthiomorpholin-4-yl)aniline (PubChem CID 66383352) has the molecular formula C12H18N2O4S3 and a molecular weight of 350.49 g/mol. Its IUPAC name is 5-methylsulfonyl-2-(3-methylsulfonylthiomorpholin-4-yl)aniline.

Molecular Properties

Compound Name5-methylsulfonyl-2-(3-methylsulfonylthiomorpholin-4-yl)aniline
PubChem CID66383352
Molecular FormulaC12H18N2O4S3
Molecular Weight350.49 g/mol
Exact Mass350.04
IUPAC Name5-methylsulfonyl-2-(3-methylsulfonylthiomorpholin-4-yl)aniline
SMILESCS(=O)(=O)c1ccc(N2CCSCC2S(C)(=O)=O)c(N)c1
InChIInChI=1S/C12H18N2O4S3/c1-20(15,16)9-3-4-11(10(13)7-9)14-5-6-19-8-12(14)21(2,17)18/h3-4,7,12H,5-6,8,13H2,1-2H3
InChIKeyMELIDIZSXFUWFJ-UHFFFAOYSA-N
XLogP0.60
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)aniline
CID 113315817
4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid
CID 66382315
5-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile
CID 66382393
3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline
CID 80850470
[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine
CID 66372294
2-(3-methylsulfonylthiomorpholin-4-yl)-5-nitrobenzaldehyde
CID 66382988
1-[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine
CID 66382401
1-[5-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]propan-2-amine
CID 66384202
[4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine
CID 66383581
5-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile
CID 66382873
2-(3-ethylsulfonylthiomorpholin-4-yl)aniline
CID 66383708
3-fluoro-N'-hydroxy-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
CID 77135830

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-(3-methylsulfonylthiomorpholin-4-yl)aniline?
The IUPAC name of 5-methylsulfonyl-2-(3-methylsulfonylthiomorpholin-4-yl)aniline (CID 66383352) is 5-methylsulfonyl-2-(3-methylsulfonylthiomorpholin-4-yl)aniline.
What is the SMILES notation for 5-methylsulfonyl-2-(3-methylsulfonylthiomorpholin-4-yl)aniline?
The canonical SMILES for 5-methylsulfonyl-2-(3-methylsulfonylthiomorpholin-4-yl)aniline is CS(=O)(=O)c1ccc(N2CCSCC2S(C)(=O)=O)c(N)c1.
What is the InChIKey of 5-methylsulfonyl-2-(3-methylsulfonylthiomorpholin-4-yl)aniline?
The InChIKey is MELIDIZSXFUWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S3/c1-20(15,16)9-3-4-11(10(13)7-9)14-5-6-19-8-12(14)21(2,17)18/h3-4,7,12H,5-6,8,13H2,1-2H3.
What are the key properties of 5-methylsulfonyl-2-(3-methylsulfonylthiomorpholin-4-yl)aniline?
5-methylsulfonyl-2-(3-methylsulfonylthiomorpholin-4-yl)aniline has a molecular weight of 350.49 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-(3-methylsulfonylthiomorpholin-4-yl)aniline is sourced from PubChem (CID 66383352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).