3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane

C12H14N2O5S — CID 171592449

IUPAC3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CC3CCC(C2)O3)c1
InChIInChI=1S/C12H14N2O5S/c15-14(16)9-2-1-3-12(6-9)20(17,18)13-7-10-4-5-11(8-13)19-10/h1-3,6,10-11H,4-5,7-8H2
InChIKeyFKHGXDGHFNEIOH-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.15
Rot. Bonds3

About 3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane

3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 171592449) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID171592449
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CC3CCC(C2)O3)c1
InChIInChI=1S/C12H14N2O5S/c15-14(16)9-2-1-3-12(6-9)20(17,18)13-7-10-4-5-11(8-13)19-10/h1-3,6,10-11H,4-5,7-8H2
InChIKeyFKHGXDGHFNEIOH-UHFFFAOYSA-N
XLogP1.15
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867940
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CID 63874619
6-(3-nitrophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680967
2-(4-fluorophenyl)-6-methyl-4-(3-nitrophenyl)sulfonylmorpholine
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1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 104626314
3-(furan-2-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine
CID 110423895
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
(3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate
CID 7058472
4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 5301615

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane (CID 171592449) is 3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane is O=[N+]([O-])c1cccc(S(=O)(=O)N2CC3CCC(C2)O3)c1.
What is the InChIKey of 3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is FKHGXDGHFNEIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c15-14(16)9-2-1-3-12(6-9)20(17,18)13-7-10-4-5-11(8-13)19-10/h1-3,6,10-11H,4-5,7-8H2.
What are the key properties of 3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane?
3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 298.32 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 171592449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).