(2R,3R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine

C24H23NO3S — CID 177413150

IUPAC(2R,3R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine
SMILESCOc1ccccc1[C@@H]1[C@@H](/C=C/c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H23NO3S/c1-18-12-15-20(16-13-18)29(26,27)25-22(17-14-19-8-4-3-5-9-19)24(25)21-10-6-7-11-23(21)28-2/h3-17,22,24H,1-2H3/b17-14+/t22-,24-,25?/m1/s1
InChIKeyOAZRWINBDWAIHJ-OPIIZHDISA-N
MW405.52 g/mol
LogP4.83
Rot. Bonds6

About (2R,3R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine

(2R,3R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine (PubChem CID 177413150) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is (2R,3R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine.

Molecular Properties

Compound Name(2R,3R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine
PubChem CID177413150
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Name(2R,3R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine
SMILESCOc1ccccc1[C@@H]1[C@@H](/C=C/c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H23NO3S/c1-18-12-15-20(16-13-18)29(26,27)25-22(17-14-19-8-4-3-5-9-19)24(25)21-10-6-7-11-23(21)28-2/h3-17,22,24H,1-2H3/b17-14+/t22-,24-,25?/m1/s1
InChIKeyOAZRWINBDWAIHJ-OPIIZHDISA-N
XLogP4.83
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethenyl-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 15257948
(2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine
CID 15252099
(2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole
CID 134926258
diethylamino 1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine-2-carboxylate
CID 134924612
(3R,4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3-[(Z)-2-phenylethenyl]azetidin-2-one
CID 102167394
(2R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 124500770
(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 134884122
(2S)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 124500797
(3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine
CID 51033124
4-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]morpholine
CID 162411653
(2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
CID 170172684
2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
CID 175950133

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine?
The IUPAC name of (2R,3R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine (CID 177413150) is (2R,3R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine.
What is the SMILES notation for (2R,3R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine?
The canonical SMILES for (2R,3R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine is COc1ccccc1[C@@H]1[C@@H](/C=C/c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine?
The InChIKey is OAZRWINBDWAIHJ-OPIIZHDISA-N. The full InChI is InChI=1S/C24H23NO3S/c1-18-12-15-20(16-13-18)29(26,27)25-22(17-14-19-8-4-3-5-9-19)24(25)21-10-6-7-11-23(21)28-2/h3-17,22,24H,1-2H3/b17-14+/t22-,24-,25?/m1/s1.
What are the key properties of (2R,3R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine?
(2R,3R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine has a molecular weight of 405.52 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine is sourced from PubChem (CID 177413150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).