4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)ethoxy]aniline

C14H20N2O4S — CID 66394213

IUPAC4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)ethoxy]aniline
SMILESNc1ccc(OCCS(=O)(=O)N2CC3CCC(C2)O3)cc1
InChIInChI=1S/C14H20N2O4S/c15-11-1-3-12(4-2-11)19-7-8-21(17,18)16-9-13-5-6-14(10-16)20-13/h1-4,13-14H,5-10,15H2
InChIKeyTUGUXEGWXWZYFQ-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.84
Rot. Bonds5

About 4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)ethoxy]aniline

4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)ethoxy]aniline (PubChem CID 66394213) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)ethoxy]aniline.

Molecular Properties

Compound Name4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)ethoxy]aniline
PubChem CID66394213
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)ethoxy]aniline
SMILESNc1ccc(OCCS(=O)(=O)N2CC3CCC(C2)O3)cc1
InChIInChI=1S/C14H20N2O4S/c15-11-1-3-12(4-2-11)19-7-8-21(17,18)16-9-13-5-6-14(10-16)20-13/h1-4,13-14H,5-10,15H2
InChIKeyTUGUXEGWXWZYFQ-UHFFFAOYSA-N
XLogP0.84
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione
CID 66084276
1-[2-(4-fluorophenoxy)ethylsulfonyl]piperidin-3-amine
CID 122560429
4-[2-(cyclopentylmethylsulfonyl)ethoxy]aniline
CID 63119751
1-[2-(4-methylphenoxy)ethylsulfonyl]piperidin-3-amine;hydrochloride
CID 154905317
(1S,5R)-7-[2-(4-fluorophenoxy)ethylsulfonyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135119566
3-[2-(3-methoxypyrrolidin-1-yl)sulfonylethoxy]aniline
CID 103530201
2-(4-aminophenoxy)-N-(2-methyloxolan-3-yl)ethanesulfonamide
CID 82726329
4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethylsulfanyl]aniline
CID 104957681
4-[2-(4-fluorophenoxy)ethylsulfonyl]aniline
CID 39404405
3-(chloromethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 66369919
3-[2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylethoxy]aniline
CID 64570802
3-[1-(2-phenoxyethylsulfonyl)azetidin-3-yl]imidazolidine-2,4-dione
CID 121159649

Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)ethoxy]aniline?
The IUPAC name of 4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)ethoxy]aniline (CID 66394213) is 4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)ethoxy]aniline.
What is the SMILES notation for 4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)ethoxy]aniline?
The canonical SMILES for 4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)ethoxy]aniline is Nc1ccc(OCCS(=O)(=O)N2CC3CCC(C2)O3)cc1.
What is the InChIKey of 4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)ethoxy]aniline?
The InChIKey is TUGUXEGWXWZYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c15-11-1-3-12(4-2-11)19-7-8-21(17,18)16-9-13-5-6-14(10-16)20-13/h1-4,13-14H,5-10,15H2.
What are the key properties of 4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)ethoxy]aniline?
4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)ethoxy]aniline has a molecular weight of 312.39 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)ethoxy]aniline is sourced from PubChem (CID 66394213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).