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

C12H18N2O4S3 — CID 66381989

IUPAC5-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
SMILESCc1ccc(S(=O)(=O)N2CCSCC2S(C)(=O)=O)c(N)c1
InChIInChI=1S/C12H18N2O4S3/c1-9-3-4-11(10(13)7-9)21(17,18)14-5-6-19-8-12(14)20(2,15)16/h3-4,7,12H,5-6,8,13H2,1-2H3
InChIKeyFETKBDASMORIIN-UHFFFAOYSA-N
MW350.49 g/mol
LogP0.69
Rot. Bonds3

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

5-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline (PubChem CID 66381989) has the molecular formula C12H18N2O4S3 and a molecular weight of 350.49 g/mol. Its IUPAC name is 5-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline.

Molecular Properties

Compound Name5-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
PubChem CID66381989
Molecular FormulaC12H18N2O4S3
Molecular Weight350.49 g/mol
Exact Mass350.04
IUPAC Name5-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
SMILESCc1ccc(S(=O)(=O)N2CCSCC2S(C)(=O)=O)c(N)c1
InChIInChI=1S/C12H18N2O4S3/c1-9-3-4-11(10(13)7-9)21(17,18)14-5-6-19-8-12(14)20(2,15)16/h3-4,7,12H,5-6,8,13H2,1-2H3
InChIKeyFETKBDASMORIIN-UHFFFAOYSA-N
XLogP0.69
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 50.69
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

2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66382764
4-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66381988
4-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66383350
3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66383160
2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66381991
3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66383927
4-(2-bromophenyl)sulfonyl-3-methylsulfonylthiomorpholine
CID 66384439
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline
CID 82747391
4-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-3-methylsulfonylthiomorpholine
CID 66381886
5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66393238
1-(2-amino-4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 43258628
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-methylaniline
CID 62885554

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline?
The IUPAC name of 5-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline (CID 66381989) is 5-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline.
What is the SMILES notation for 5-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline?
The canonical SMILES for 5-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline is Cc1ccc(S(=O)(=O)N2CCSCC2S(C)(=O)=O)c(N)c1.
What is the InChIKey of 5-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline?
The InChIKey is FETKBDASMORIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S3/c1-9-3-4-11(10(13)7-9)21(17,18)14-5-6-19-8-12(14)20(2,15)16/h3-4,7,12H,5-6,8,13H2,1-2H3.
What are the key properties of 5-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline?
5-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline has a molecular weight of 350.49 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline is sourced from PubChem (CID 66381989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).