2-(benzenesulfonyl)-2-diazo-1-[4-(3-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone

C20H21N3O5S — CID 74961310

IUPAC2-(benzenesulfonyl)-2-diazo-1-[4-(3-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone
SMILESCOc1cccc(C2COC(C)(C)N2C(=O)C(=[N+]=[N-])S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H21N3O5S/c1-20(2)23(17(13-28-20)14-8-7-9-15(12-14)27-3)19(24)18(22-21)29(25,26)16-10-5-4-6-11-16/h4-12,17H,13H2,1-3H3
InChIKeyWJSQTMBYODUAJF-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.43
Rot. Bonds3

About 2-(benzenesulfonyl)-2-diazo-1-[4-(3-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone

2-(benzenesulfonyl)-2-diazo-1-[4-(3-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone (PubChem CID 74961310) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-diazo-1-[4-(3-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-diazo-1-[4-(3-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone
PubChem CID74961310
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name2-(benzenesulfonyl)-2-diazo-1-[4-(3-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone
SMILESCOc1cccc(C2COC(C)(C)N2C(=O)C(=[N+]=[N-])S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H21N3O5S/c1-20(2)23(17(13-28-20)14-8-7-9-15(12-14)27-3)19(24)18(22-21)29(25,26)16-10-5-4-6-11-16/h4-12,17H,13H2,1-3H3
InChIKeyWJSQTMBYODUAJF-UHFFFAOYSA-N
XLogP2.43
TPSA109.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(benzenesulfonyl)-2-diazo-1-(4-ethyl-2,2-dimethyl-1,3-oxazolidin-3-yl)ethanone
CID 85374801
[(2S,3R)-2,3-dimethyloxiran-2-yl]-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]methanone
CID 11471355
[3-[3-(3-methoxyphenyl)oxiran-2-yl]phenyl] acetate
CID 54059922
2-(benzenesulfonyl)-5-(furan-2-yl)-3-(3-methoxyphenyl)-3,4-dihydropyrazole
CID 71779702
carbon monoxide;1-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]ethylidenechromium
CID 10927351
(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762171
1-[3-(benzenesulfonyl)propyl]-2-(3-methoxyphenyl)pyrrolidine
CID 55923064
N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 15176593
(2S,3S)-3-(3-methoxyphenyl)oxirane-2-carboxylic acid
CID 95212337
N-[4-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 51531011
2-(benzenesulfonyl)-2-diazo-N,N-di(propan-2-yl)acetamide
CID 71359359
1-[(1S,2S)-2-(3-methoxyphenyl)cyclopropyl]ethanone
CID 28912388

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-diazo-1-[4-(3-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone?
The IUPAC name of 2-(benzenesulfonyl)-2-diazo-1-[4-(3-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone (CID 74961310) is 2-(benzenesulfonyl)-2-diazo-1-[4-(3-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-2-diazo-1-[4-(3-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-2-diazo-1-[4-(3-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone is COc1cccc(C2COC(C)(C)N2C(=O)C(=[N+]=[N-])S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-(benzenesulfonyl)-2-diazo-1-[4-(3-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone?
The InChIKey is WJSQTMBYODUAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-20(2)23(17(13-28-20)14-8-7-9-15(12-14)27-3)19(24)18(22-21)29(25,26)16-10-5-4-6-11-16/h4-12,17H,13H2,1-3H3.
What are the key properties of 2-(benzenesulfonyl)-2-diazo-1-[4-(3-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone?
2-(benzenesulfonyl)-2-diazo-1-[4-(3-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone has a molecular weight of 415.47 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-diazo-1-[4-(3-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone is sourced from PubChem (CID 74961310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).