2-(4-nitrophenyl)sulfonyl-3-(2-phenylethynyl)oxaziridine

C15H10N2O5S — CID 24827345

IUPAC2-(4-nitrophenyl)sulfonyl-3-(2-phenylethynyl)oxaziridine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2OC2C#Cc2ccccc2)cc1
InChIInChI=1S/C15H10N2O5S/c18-16(19)13-7-9-14(10-8-13)23(20,21)17-15(22-17)11-6-12-4-2-1-3-5-12/h1-5,7-10,15H
InChIKeyWDOCZKLLIBHMJB-UHFFFAOYSA-N
MW330.32 g/mol
LogP1.91
Rot. Bonds3

About 2-(4-nitrophenyl)sulfonyl-3-(2-phenylethynyl)oxaziridine

2-(4-nitrophenyl)sulfonyl-3-(2-phenylethynyl)oxaziridine (PubChem CID 24827345) has the molecular formula C15H10N2O5S and a molecular weight of 330.32 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfonyl-3-(2-phenylethynyl)oxaziridine.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfonyl-3-(2-phenylethynyl)oxaziridine
PubChem CID24827345
Molecular FormulaC15H10N2O5S
Molecular Weight330.32 g/mol
Exact Mass330.03
IUPAC Name2-(4-nitrophenyl)sulfonyl-3-(2-phenylethynyl)oxaziridine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2OC2C#Cc2ccccc2)cc1
InChIInChI=1S/C15H10N2O5S/c18-16(19)13-7-9-14(10-8-13)23(20,21)17-15(22-17)11-6-12-4-2-1-3-5-12/h1-5,7-10,15H
InChIKeyWDOCZKLLIBHMJB-UHFFFAOYSA-N
XLogP1.91
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 51.91
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
5-(3-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-3-phenyl-1,2-oxazolidine
CID 134997816
1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine
CID 54576608
1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one
CID 891179
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
1,3-dinitro-5-(2-phenylethynyl)benzene
CID 126627911
methyl 3-[(3R,5S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-1,2-oxazolidin-3-yl]propanoate
CID 45103252
(4-nitrophenyl)-(2-phenylethynyl)diazene
CID 134901679
nitrobenzene;sulfamide
CID 19382092
dipotassium;nitrobenzene;sulfate
CID 161002663
(2S)-3-nitro-1-(4-nitrophenyl)sulfonyl-2-phenyl-2H-quinoline
CID 46918843

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfonyl-3-(2-phenylethynyl)oxaziridine?
The IUPAC name of 2-(4-nitrophenyl)sulfonyl-3-(2-phenylethynyl)oxaziridine (CID 24827345) is 2-(4-nitrophenyl)sulfonyl-3-(2-phenylethynyl)oxaziridine.
What is the SMILES notation for 2-(4-nitrophenyl)sulfonyl-3-(2-phenylethynyl)oxaziridine?
The canonical SMILES for 2-(4-nitrophenyl)sulfonyl-3-(2-phenylethynyl)oxaziridine is O=[N+]([O-])c1ccc(S(=O)(=O)N2OC2C#Cc2ccccc2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfonyl-3-(2-phenylethynyl)oxaziridine?
The InChIKey is WDOCZKLLIBHMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O5S/c18-16(19)13-7-9-14(10-8-13)23(20,21)17-15(22-17)11-6-12-4-2-1-3-5-12/h1-5,7-10,15H.
What are the key properties of 2-(4-nitrophenyl)sulfonyl-3-(2-phenylethynyl)oxaziridine?
2-(4-nitrophenyl)sulfonyl-3-(2-phenylethynyl)oxaziridine has a molecular weight of 330.32 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfonyl-3-(2-phenylethynyl)oxaziridine is sourced from PubChem (CID 24827345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).