2-ethenyl-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine

C18H19NO3S — CID 15257948

IUPAC2-ethenyl-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine
SMILESC=CC1C(c2ccccc2OC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO3S/c1-4-16-18(15-7-5-6-8-17(15)22-3)19(16)23(20,21)14-11-9-13(2)10-12-14/h4-12,16,18H,1H2,2-3H3
InChIKeyNKPBPHZBUVSJNG-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.30
Rot. Bonds5

About 2-ethenyl-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine

2-ethenyl-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine (PubChem CID 15257948) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-ethenyl-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine.

Molecular Properties

Compound Name2-ethenyl-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine
PubChem CID15257948
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name2-ethenyl-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine
SMILESC=CC1C(c2ccccc2OC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO3S/c1-4-16-18(15-7-5-6-8-17(15)22-3)19(16)23(20,21)14-11-9-13(2)10-12-14/h4-12,16,18H,1H2,2-3H3
InChIKeyNKPBPHZBUVSJNG-UHFFFAOYSA-N
XLogP3.30
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine
CID 177413150
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine
CID 11617134
(2R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 124500770
(2S)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 124500797
(1R,2S,6S)-6-(2,6-dimethoxyphenyl)-2-ethenyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene
CID 134954564
(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 134884122
3,3-dibutyl-2-(2-methoxyphenyl)-5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101137371
1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 102267222
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
4-(4-fluorophenyl)-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 16757141
(2S,3R)-2-ethenyl-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidine
CID 102255866
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 162399175

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine?
The IUPAC name of 2-ethenyl-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine (CID 15257948) is 2-ethenyl-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine.
What is the SMILES notation for 2-ethenyl-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine?
The canonical SMILES for 2-ethenyl-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine is C=CC1C(c2ccccc2OC)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-ethenyl-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine?
The InChIKey is NKPBPHZBUVSJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-4-16-18(15-7-5-6-8-17(15)22-3)19(16)23(20,21)14-11-9-13(2)10-12-14/h4-12,16,18H,1H2,2-3H3.
What are the key properties of 2-ethenyl-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine?
2-ethenyl-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine has a molecular weight of 329.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine is sourced from PubChem (CID 15257948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).