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

C12H18N2O4S3 — CID 66383160

IUPAC3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
SMILESCc1cccc(N)c1S(=O)(=O)N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C12H18N2O4S3/c1-9-4-3-5-10(13)12(9)21(17,18)14-6-7-19-8-11(14)20(2,15)16/h3-5,11H,6-8,13H2,1-2H3
InChIKeyIJGRTHUDMGNYRM-UHFFFAOYSA-N
MW350.49 g/mol
LogP0.69
Rot. Bonds3

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

3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline (PubChem CID 66383160) has the molecular formula C12H18N2O4S3 and a molecular weight of 350.49 g/mol. Its IUPAC name is 3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline.

Molecular Properties

Compound Name3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
PubChem CID66383160
Molecular FormulaC12H18N2O4S3
Molecular Weight350.49 g/mol
Exact Mass350.04
IUPAC Name3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
SMILESCc1cccc(N)c1S(=O)(=O)N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C12H18N2O4S3/c1-9-4-3-5-10(13)12(9)21(17,18)14-6-7-19-8-11(14)20(2,15)16/h3-5,11H,6-8,13H2,1-2H3
InChIKeyIJGRTHUDMGNYRM-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline?
The IUPAC name of 3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline (CID 66383160) is 3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline.
What is the SMILES notation for 3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline?
The canonical SMILES for 3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline is Cc1cccc(N)c1S(=O)(=O)N1CCSCC1S(C)(=O)=O.
What is the InChIKey of 3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline?
The InChIKey is IJGRTHUDMGNYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S3/c1-9-4-3-5-10(13)12(9)21(17,18)14-6-7-19-8-11(14)20(2,15)16/h3-5,11H,6-8,13H2,1-2H3.
What are the key properties of 3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline?
3-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 3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline is sourced from PubChem (CID 66383160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).