ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

C18H18ClNO4S — CID 11440377

IUPACethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2Cl)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18ClNO4S/c1-3-24-18(21)17-16(14-6-4-5-7-15(14)19)20(17)25(22,23)13-10-8-12(2)9-11-13/h4-11,16-17H,3H2,1-2H3/t16-,17+,20?/m1/s1
InChIKeyZMADFZICGDOSRA-LIHHCBPRSA-N
MW379.87 g/mol
LogP3.33
Rot. Bonds5

About ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (PubChem CID 11440377) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
PubChem CID11440377
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Nameethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2Cl)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18ClNO4S/c1-3-24-18(21)17-16(14-6-4-5-7-15(14)19)20(17)25(22,23)13-10-8-12(2)9-11-13/h4-11,16-17H,3H2,1-2H3/t16-,17+,20?/m1/s1
InChIKeyZMADFZICGDOSRA-LIHHCBPRSA-N
XLogP3.33
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate
CID 101217309
ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11036160
ethyl (4R,5S)-1-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)sulfonyl-2-oxo-5-phenylimidazolidine-4-carboxylate
CID 59485673
(2S)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 71663240
ethyl (E)-2-[(2S,3R)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-3-phenylprop-2-enoate
CID 177447242
ethyl (2S,3S,4R,6S)-6-ethenyl-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 10808987
ethyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
CID 10544922
ethyl (4R,5R)-1-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 10666999
ethyl (2R,3R)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 101376790
cis-ethyl (1S,2R)-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 86338840
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
3-(2-chlorophenyl)-4-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole
CID 54671581

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (CID 11440377) is ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2Cl)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is ZMADFZICGDOSRA-LIHHCBPRSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-3-24-18(21)17-16(14-6-4-5-7-15(14)19)20(17)25(22,23)13-10-8-12(2)9-11-13/h4-11,16-17H,3H2,1-2H3/t16-,17+,20?/m1/s1.
What are the key properties of ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 379.87 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 11440377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).