3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline

C11H17NO5S2 — CID 63658125

IUPAC3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline
SMILESCS(=O)(=O)CCS(=O)(=O)CCOc1cccc(N)c1
InChIInChI=1S/C11H17NO5S2/c1-18(13,14)7-8-19(15,16)6-5-17-11-4-2-3-10(12)9-11/h2-4,9H,5-8,12H2,1H3
InChIKeyOCFVYECUCPTMGS-UHFFFAOYSA-N
MW307.39 g/mol
LogP0.11
Rot. Bonds7

About 3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline

3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline (PubChem CID 63658125) has the molecular formula C11H17NO5S2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline.

Molecular Properties

Compound Name3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline
PubChem CID63658125
Molecular FormulaC11H17NO5S2
Molecular Weight307.39 g/mol
Exact Mass307.05
IUPAC Name3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline
SMILESCS(=O)(=O)CCS(=O)(=O)CCOc1cccc(N)c1
InChIInChI=1S/C11H17NO5S2/c1-18(13,14)7-8-19(15,16)6-5-17-11-4-2-3-10(12)9-11/h2-4,9H,5-8,12H2,1H3
InChIKeyOCFVYECUCPTMGS-UHFFFAOYSA-N
XLogP0.11
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.11
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

1-[2-(3-aminophenoxy)ethylsulfonyl]propan-2-one
CID 82182930
2-[2-(3-aminophenoxy)ethylsulfonyl]acetamide
CID 82182921
3-[3-(trimethoxy-λ4-sulfanyl)propoxy]aniline
CID 172622042
3-(2-methylsulfonylethoxy)benzenesulfonyl chloride
CID 62499411
2-(3-aminophenoxy)-N-(1,3-dihydroxypropan-2-yl)ethanesulfonamide
CID 65310670
3-(2-ethylsulfonylethoxy)phenol
CID 43808006
(3-aminophenyl) hydrogen sulfate;1-ethylsulfonylethane
CID 174344556
1-[3-(2-methylsulfonylethoxy)phenyl]ethanone
CID 60917043
2-[2-(3-bromophenoxy)ethylsulfonyl]ethanamine
CID 28918551
3-[2-(4-methylsulfonylanilino)ethoxy]aniline
CID 61031379
4-[2-(3-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione
CID 66085634
3-[2-(ethylsulfamoylamino)ethoxy]aniline
CID 114804647

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline?
The IUPAC name of 3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline (CID 63658125) is 3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline.
What is the SMILES notation for 3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline?
The canonical SMILES for 3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline is CS(=O)(=O)CCS(=O)(=O)CCOc1cccc(N)c1.
What is the InChIKey of 3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline?
The InChIKey is OCFVYECUCPTMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S2/c1-18(13,14)7-8-19(15,16)6-5-17-11-4-2-3-10(12)9-11/h2-4,9H,5-8,12H2,1H3.
What are the key properties of 3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline?
3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline has a molecular weight of 307.39 g/mol, XLogP of 0.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline is sourced from PubChem (CID 63658125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).