3-[(4-nitrophenyl)sulfonylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one

C12H12N2O6S — CID 152768724

IUPAC3-[(4-nitrophenyl)sulfonylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C1CC2OC(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CN12
InChIInChI=1S/C12H12N2O6S/c15-11-5-12-13(11)6-9(20-12)7-21(18,19)10-3-1-8(2-4-10)14(16)17/h1-4,9,12H,5-7H2
InChIKeyRWWKTIGJXHFDKT-UHFFFAOYSA-N
MW312.30 g/mol
LogP0.33
Rot. Bonds4

About 3-[(4-nitrophenyl)sulfonylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one

3-[(4-nitrophenyl)sulfonylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 152768724) has the molecular formula C12H12N2O6S and a molecular weight of 312.30 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)sulfonylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name3-[(4-nitrophenyl)sulfonylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID152768724
Molecular FormulaC12H12N2O6S
Molecular Weight312.30 g/mol
Exact Mass312.04
IUPAC Name3-[(4-nitrophenyl)sulfonylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C1CC2OC(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CN12
InChIInChI=1S/C12H12N2O6S/c15-11-5-12-13(11)6-9(20-12)7-21(18,19)10-3-1-8(2-4-10)14(16)17/h1-4,9,12H,5-7H2
InChIKeyRWWKTIGJXHFDKT-UHFFFAOYSA-N
XLogP0.33
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 152768725
2-[(4-nitrophenyl)sulfonylmethyl]-1,3-dioxolane
CID 101096100
4-[(4-nitrophenyl)sulfonylmethyl]oxane
CID 137476905
(3aS,6aR)-2-[2-(4-nitrophenyl)sulfonylethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 99854037
4-nitrobenzenesulfonic acid
CID 160847002
1-[6-[(4-nitrophenyl)sulfonylmethyl]cyclohexen-1-yl]ethanone
CID 12997226
(5R)-5-(hydroxymethyl)-3-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 58777713
1-(4-nitrophenyl)sulfonylpiperidin-2-one
CID 53406269
(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7144527
[1-(2-hydroxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676957
(3S)-7-amino-3-[(4-nitrophenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 41145429
(2,5-dioxopyrrolidin-1-yl) 2-(4-nitrophenyl)sulfonylethyl carbonate
CID 14214273

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)sulfonylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of 3-[(4-nitrophenyl)sulfonylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one (CID 152768724) is 3-[(4-nitrophenyl)sulfonylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for 3-[(4-nitrophenyl)sulfonylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for 3-[(4-nitrophenyl)sulfonylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one is O=C1CC2OC(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CN12.
What is the InChIKey of 3-[(4-nitrophenyl)sulfonylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is RWWKTIGJXHFDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S/c15-11-5-12-13(11)6-9(20-12)7-21(18,19)10-3-1-8(2-4-10)14(16)17/h1-4,9,12H,5-7H2.
What are the key properties of 3-[(4-nitrophenyl)sulfonylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
3-[(4-nitrophenyl)sulfonylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 312.30 g/mol, XLogP of 0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)sulfonylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 152768724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).