(2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine

C23H21NO2S — CID 15252099

IUPAC(2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine
SMILESCc1ccc(S(=O)(=O)N2[C@@H](/C=C/c3ccccc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C23H21NO2S/c1-18-12-15-21(16-13-18)27(25,26)24-22(17-14-19-8-4-2-5-9-19)23(24)20-10-6-3-7-11-20/h2-17,22-23H,1H3/b17-14+/t22-,23-,24?/m0/s1
InChIKeyLBIMNDMOPAUJFA-LGFYVQNKSA-N
MW375.49 g/mol
LogP4.82
Rot. Bonds5

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

(2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine (PubChem CID 15252099) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is (2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine.

Molecular Properties

Compound Name(2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine
PubChem CID15252099
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Name(2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine
SMILESCc1ccc(S(=O)(=O)N2[C@@H](/C=C/c3ccccc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C23H21NO2S/c1-18-12-15-21(16-13-18)27(25,26)24-22(17-14-19-8-4-2-5-9-19)23(24)20-10-6-3-7-11-20/h2-17,22-23H,1H3/b17-14+/t22-,23-,24?/m0/s1
InChIKeyLBIMNDMOPAUJFA-LGFYVQNKSA-N
XLogP4.82
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 134884122
(2R,3R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine
CID 177413150
(3R,4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3-[(Z)-2-phenylethenyl]azetidin-2-one
CID 102167394
(2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole
CID 134926258
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792
diethylamino 1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine-2-carboxylate
CID 134924612
(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane
CID 16731482
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
(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
2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
CID 175950133

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine?
The IUPAC name of (2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine (CID 15252099) is (2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine.
What is the SMILES notation for (2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine?
The canonical SMILES for (2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine is Cc1ccc(S(=O)(=O)N2[C@@H](/C=C/c3ccccc3)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine?
The InChIKey is LBIMNDMOPAUJFA-LGFYVQNKSA-N. The full InChI is InChI=1S/C23H21NO2S/c1-18-12-15-21(16-13-18)27(25,26)24-22(17-14-19-8-4-2-5-9-19)23(24)20-10-6-3-7-11-20/h2-17,22-23H,1H3/b17-14+/t22-,23-,24?/m0/s1.
What are the key properties of (2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine?
(2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine has a molecular weight of 375.49 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine is sourced from PubChem (CID 15252099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).