ethyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate

C18H19NO4S — CID 10958900

IUPACethyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-3-23-18(20)17-16(14-7-5-4-6-8-14)19(17)24(21,22)15-11-9-13(2)10-12-15/h4-12,16-17H,3H2,1-2H3/t16-,17+,19?/m1/s1
InChIKeyUNORJTNECKALMV-FQZXCLDYSA-N
MW345.42 g/mol
LogP2.67
Rot. Bonds5

About ethyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate

ethyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate (PubChem CID 10958900) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is ethyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
PubChem CID10958900
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Nameethyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-3-23-18(20)17-16(14-7-5-4-6-8-14)19(17)24(21,22)15-11-9-13(2)10-12-15/h4-12,16-17H,3H2,1-2H3/t16-,17+,19?/m1/s1
InChIKeyUNORJTNECKALMV-FQZXCLDYSA-N
XLogP2.67
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.67
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

1-Benzenesulfonyl-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9865798
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9909789
methyl (2R,3S)-1-methylsulfonyl-5-oxo-4-propan-2-yl-3-(4-sulfamoylphenyl)piperazine-2-carboxylate
CID 155550626
Methyl 2-[(4-methylphenyl)sulfonyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate
CID 2946735
Ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359096
Ethyl 2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359106
Ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359111
Ethyl 1-(benzenesulfonyl)-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359115
Ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359176
methyl (2S)-2-[(4-methylphenyl)methyl-methylsulfonylamino]-3-phenylpropanoate
CID 53315626
ethyl (2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 6610083
ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-propyl-2,5-dihydropyrrole-3-carboxylate
CID 6610086

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate (CID 10958900) is ethyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate?
The InChIKey is UNORJTNECKALMV-FQZXCLDYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-3-23-18(20)17-16(14-7-5-4-6-8-14)19(17)24(21,22)15-11-9-13(2)10-12-15/h4-12,16-17H,3H2,1-2H3/t16-,17+,19?/m1/s1.
What are the key properties of ethyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate?
ethyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate is sourced from PubChem (CID 10958900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).