2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide

C11H16N2O4S3 — CID 79185811

IUPAC2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide
SMILESCS(=O)(=O)CCNS(=O)(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C11H16N2O4S3/c1-19(14,15)7-6-13-20(16,17)10-4-2-9(3-5-10)8-11(12)18/h2-5,13H,6-8H2,1H3,(H2,12,18)
InChIKeyKOALLDOHBRDOSL-UHFFFAOYSA-N
MW336.46 g/mol
LogP-0.16
Rot. Bonds7

About 2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide

2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide (PubChem CID 79185811) has the molecular formula C11H16N2O4S3 and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide
PubChem CID79185811
Molecular FormulaC11H16N2O4S3
Molecular Weight336.46 g/mol
Exact Mass336.03
IUPAC Name2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide
SMILESCS(=O)(=O)CCNS(=O)(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C11H16N2O4S3/c1-19(14,15)7-6-13-20(16,17)10-4-2-9(3-5-10)8-11(12)18/h2-5,13H,6-8H2,1H3,(H2,12,18)
InChIKeyKOALLDOHBRDOSL-UHFFFAOYSA-N
XLogP-0.16
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-sulfamoylethylsulfamoyl)phenyl]ethanethioamide
CID 79185181
3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide
CID 79184838
2-(4-methylsulfonylphenyl)ethanethioamide
CID 83969581
2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide
CID 79196538
4-(methylaminomethyl)-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 54935180
2-[4-(benzylsulfamoyl)phenyl]ethanethioamide
CID 79185403
N-(2-methylsulfonylethyl)benzenesulfonamide
CID 63090699
N-(2-methylsulfonylethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 60926017
2-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide
CID 79184823
2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide
CID 113485518
2-[4-[(4-iodophenyl)sulfamoyl]phenyl]ethanethioamide
CID 79185293
2-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]phenyl]ethanethioamide
CID 79203528

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide?
The IUPAC name of 2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide (CID 79185811) is 2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide?
The canonical SMILES for 2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide is CS(=O)(=O)CCNS(=O)(=O)c1ccc(CC(N)=S)cc1.
What is the InChIKey of 2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide?
The InChIKey is KOALLDOHBRDOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S3/c1-19(14,15)7-6-13-20(16,17)10-4-2-9(3-5-10)8-11(12)18/h2-5,13H,6-8H2,1H3,(H2,12,18).
What are the key properties of 2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide?
2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide has a molecular weight of 336.46 g/mol, XLogP of -0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide is sourced from PubChem (CID 79185811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).