(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine

C17H16N2O4S — CID 11617134

IUPAC(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine
SMILESC=C[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H16N2O4S/c1-3-16-17(13-6-8-14(9-7-13)19(20)21)18(16)24(22,23)15-10-4-12(2)5-11-15/h3-11,16-17H,1H2,2H3/t16-,17-,18?/m1/s1
InChIKeyLVCOXRABJPONLV-OWZOALSMSA-N
MW344.39 g/mol
LogP3.20
Rot. Bonds5

About (2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine

(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine (PubChem CID 11617134) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is (2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine.

Molecular Properties

Compound Name(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine
PubChem CID11617134
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine
SMILESC=C[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H16N2O4S/c1-3-16-17(13-6-8-14(9-7-13)19(20)21)18(16)24(22,23)15-10-4-12(2)5-11-15/h3-11,16-17H,1H2,2H3/t16-,17-,18?/m1/s1
InChIKeyLVCOXRABJPONLV-OWZOALSMSA-N
XLogP3.20
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 134884122
2-ethenyl-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 15257948
2-[4-ethenyl-5-(4-nitrophenyl)oxolan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole
CID 70125369
(2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine
CID 15252099
(2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16655575
dimethyl 2-[1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridin-2-yl]pentylidene]propanedioate
CID 102207925
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
(1R)-1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387223
1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one
CID 10432357
dipropan-2-yl 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine-2,2-dicarboxylate
CID 132504864
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine?
The IUPAC name of (2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine (CID 11617134) is (2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine.
What is the SMILES notation for (2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine?
The canonical SMILES for (2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine is C=C[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine?
The InChIKey is LVCOXRABJPONLV-OWZOALSMSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-3-16-17(13-6-8-14(9-7-13)19(20)21)18(16)24(22,23)15-10-4-12(2)5-11-15/h3-11,16-17H,1H2,2H3/t16-,17-,18?/m1/s1.
What are the key properties of (2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine?
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine has a molecular weight of 344.39 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine is sourced from PubChem (CID 11617134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).