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

C11H16N2O4S3 — CID 66383927

IUPAC3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
SMILESCS(=O)(=O)C1CSCCN1S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C11H16N2O4S3/c1-19(14,15)11-8-18-6-5-13(11)20(16,17)10-4-2-3-9(12)7-10/h2-4,7,11H,5-6,8,12H2,1H3
InChIKeyONPPMTUBBBRWCL-UHFFFAOYSA-N
MW336.46 g/mol
LogP0.38
Rot. Bonds3

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

3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline (PubChem CID 66383927) has the molecular formula C11H16N2O4S3 and a molecular weight of 336.46 g/mol. Its IUPAC name is 3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline.

Molecular Properties

Compound Name3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
PubChem CID66383927
Molecular FormulaC11H16N2O4S3
Molecular Weight336.46 g/mol
Exact Mass336.03
IUPAC Name3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
SMILESCS(=O)(=O)C1CSCCN1S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C11H16N2O4S3/c1-19(14,15)11-8-18-6-5-13(11)20(16,17)10-4-2-3-9(12)7-10/h2-4,7,11H,5-6,8,12H2,1H3
InChIKeyONPPMTUBBBRWCL-UHFFFAOYSA-N
XLogP0.38
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 50.38
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

4-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66381988
2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66382764
ethyl 4-(3-aminophenyl)sulfonylthiomorpholine-3-carboxylate
CID 61116708
2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66381991
5-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66381989
4-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66383350
4-(2-bromophenyl)sulfonyl-3-methylsulfonylthiomorpholine
CID 66384439
3-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 60973434
3-(2,3-dimethylpyrrolidin-1-yl)sulfonylaniline
CID 127890904
3-[(2S)-2-methylpyrrolidin-1-yl]sulfonylaniline
CID 93391248
3-(2,4-dimethylpiperidin-1-yl)sulfonylaniline
CID 62332456
5-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylpyridin-2-amine
CID 66383129

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline?
The IUPAC name of 3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline (CID 66383927) is 3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline.
What is the SMILES notation for 3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline?
The canonical SMILES for 3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline is CS(=O)(=O)C1CSCCN1S(=O)(=O)c1cccc(N)c1.
What is the InChIKey of 3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline?
The InChIKey is ONPPMTUBBBRWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S3/c1-19(14,15)11-8-18-6-5-13(11)20(16,17)10-4-2-3-9(12)7-10/h2-4,7,11H,5-6,8,12H2,1H3.
What are the key properties of 3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline?
3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline has a molecular weight of 336.46 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline is sourced from PubChem (CID 66383927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).