[4-[2-(benzenesulfonyl)oxaziridin-3-yl]phenyl]-trimethylazanium

C16H19N2O3S+ — CID 19026267

IUPAC[4-[2-(benzenesulfonyl)oxaziridin-3-yl]phenyl]-trimethylazanium
SMILESC[N+](C)(C)c1ccc(C2ON2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H19N2O3S/c1-18(2,3)14-11-9-13(10-12-14)16-17(21-16)22(19,20)15-7-5-4-6-8-15/h4-12,16H,1-3H3/q+1
InChIKeyXLNGDXXNFDXBRZ-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.52
Rot. Bonds4

About [4-[2-(benzenesulfonyl)oxaziridin-3-yl]phenyl]-trimethylazanium

[4-[2-(benzenesulfonyl)oxaziridin-3-yl]phenyl]-trimethylazanium (PubChem CID 19026267) has the molecular formula C16H19N2O3S+ and a molecular weight of 319.41 g/mol. Its IUPAC name is [4-[2-(benzenesulfonyl)oxaziridin-3-yl]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[2-(benzenesulfonyl)oxaziridin-3-yl]phenyl]-trimethylazanium
PubChem CID19026267
Molecular FormulaC16H19N2O3S+
Molecular Weight319.41 g/mol
Exact Mass319.11
IUPAC Name[4-[2-(benzenesulfonyl)oxaziridin-3-yl]phenyl]-trimethylazanium
SMILESC[N+](C)(C)c1ccc(C2ON2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H19N2O3S/c1-18(2,3)14-11-9-13(10-12-14)16-17(21-16)22(19,20)15-7-5-4-6-8-15/h4-12,16H,1-3H3/q+1
InChIKeyXLNGDXXNFDXBRZ-UHFFFAOYSA-N
XLogP2.52
TPSA49.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-(benzenesulfonyl)-3-phenyloxaziridine
CID 10923301
2-(4-methylphenyl)sulfonyl-3-phenyloxaziridine
CID 10967742
(3R)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyloxaziridine
CID 12598044
2-(benzenesulfonyl)-3-naphthalen-1-yloxaziridine
CID 15184774
(3R)-3-(furan-3-yl)-2-(4-methylphenyl)sulfonyloxaziridine
CID 102339369
dimethyl-(113C)methyl-phenylazanium iodide
CID 11334548
4-(benzenesulfonyl)-2-(4-ethylphenyl)morpholine
CID 110364047
(2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine
CID 165347301
(4R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-oxazolidine
CID 102196509
(2S,4S)-3-(benzenesulfonyl)-4-butyl-2-phenyl-1,3-oxazolidine
CID 102045763
benzenesulfonylmethyl-dimethyl-phenylazanium
CID 58225844
(3S,4S,5R)-4-(benzenesulfonyl)-2-methyl-3,5-diphenyl-1,2-oxazolidine
CID 124813963

Frequently Asked Questions

What is the IUPAC name of [4-[2-(benzenesulfonyl)oxaziridin-3-yl]phenyl]-trimethylazanium?
The IUPAC name of [4-[2-(benzenesulfonyl)oxaziridin-3-yl]phenyl]-trimethylazanium (CID 19026267) is [4-[2-(benzenesulfonyl)oxaziridin-3-yl]phenyl]-trimethylazanium.
What is the SMILES notation for [4-[2-(benzenesulfonyl)oxaziridin-3-yl]phenyl]-trimethylazanium?
The canonical SMILES for [4-[2-(benzenesulfonyl)oxaziridin-3-yl]phenyl]-trimethylazanium is C[N+](C)(C)c1ccc(C2ON2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[2-(benzenesulfonyl)oxaziridin-3-yl]phenyl]-trimethylazanium?
The InChIKey is XLNGDXXNFDXBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N2O3S/c1-18(2,3)14-11-9-13(10-12-14)16-17(21-16)22(19,20)15-7-5-4-6-8-15/h4-12,16H,1-3H3/q+1.
What are the key properties of [4-[2-(benzenesulfonyl)oxaziridin-3-yl]phenyl]-trimethylazanium?
[4-[2-(benzenesulfonyl)oxaziridin-3-yl]phenyl]-trimethylazanium has a molecular weight of 319.41 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(benzenesulfonyl)oxaziridin-3-yl]phenyl]-trimethylazanium is sourced from PubChem (CID 19026267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).