3-(2-ethylsulfonylethylsulfonyl)aniline

C10H15NO4S2 — CID 81180203

IUPAC3-(2-ethylsulfonylethylsulfonyl)aniline
SMILESCCS(=O)(=O)CCS(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C10H15NO4S2/c1-2-16(12,13)6-7-17(14,15)10-5-3-4-9(11)8-10/h3-5,8H,2,6-7,11H2,1H3
InChIKeyVFGFYXKAXQKSLK-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.48
Rot. Bonds5

About 3-(2-ethylsulfonylethylsulfonyl)aniline

3-(2-ethylsulfonylethylsulfonyl)aniline (PubChem CID 81180203) has the molecular formula C10H15NO4S2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-(2-ethylsulfonylethylsulfonyl)aniline.

Molecular Properties

Compound Name3-(2-ethylsulfonylethylsulfonyl)aniline
PubChem CID81180203
Molecular FormulaC10H15NO4S2
Molecular Weight277.37 g/mol
Exact Mass277.04
IUPAC Name3-(2-ethylsulfonylethylsulfonyl)aniline
SMILESCCS(=O)(=O)CCS(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C10H15NO4S2/c1-2-16(12,13)6-7-17(14,15)10-5-3-4-9(11)8-10/h3-5,8H,2,6-7,11H2,1H3
InChIKeyVFGFYXKAXQKSLK-UHFFFAOYSA-N
XLogP0.48
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylsulfonylpropylsulfonyl)aniline
CID 81181376
3-(3-aminophenyl)sulfonylpropanamide
CID 81180746
3-(3-aminophenyl)sulfonyl-N-methylpropanamide
CID 81180826
4-(2-ethylsulfonylethylsulfonyl)-2-methylaniline
CID 81181679
3-[2-(trifluoromethoxy)ethylsulfonyl]aniline
CID 81180478
3-(2-fluoropropylsulfonyl)aniline
CID 84682679
4-(3-aminophenyl)sulfonyl-N,N-dimethylbutanamide
CID 81180754
3-aminobenzenesulfonic acid;azane
CID 173113808
bis(3-aminobenzenesulfonic acid);sulfane
CID 175800902
3-[(3-methylphenyl)methylsulfonyl]aniline
CID 81180300
3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81181014
3-[2-(4-nitrophenyl)ethylsulfonyl]aniline
CID 81174608

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfonylethylsulfonyl)aniline?
The IUPAC name of 3-(2-ethylsulfonylethylsulfonyl)aniline (CID 81180203) is 3-(2-ethylsulfonylethylsulfonyl)aniline.
What is the SMILES notation for 3-(2-ethylsulfonylethylsulfonyl)aniline?
The canonical SMILES for 3-(2-ethylsulfonylethylsulfonyl)aniline is CCS(=O)(=O)CCS(=O)(=O)c1cccc(N)c1.
What is the InChIKey of 3-(2-ethylsulfonylethylsulfonyl)aniline?
The InChIKey is VFGFYXKAXQKSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S2/c1-2-16(12,13)6-7-17(14,15)10-5-3-4-9(11)8-10/h3-5,8H,2,6-7,11H2,1H3.
What are the key properties of 3-(2-ethylsulfonylethylsulfonyl)aniline?
3-(2-ethylsulfonylethylsulfonyl)aniline has a molecular weight of 277.37 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfonylethylsulfonyl)aniline is sourced from PubChem (CID 81180203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).