ethyl (Z)-6-[1-(4-methylphenyl)sulfonylaziridin-2-yl]hex-2-enoate

C17H23NO4S — CID 11290674

IUPACethyl (Z)-6-[1-(4-methylphenyl)sulfonylaziridin-2-yl]hex-2-enoate
SMILESCCOC(=O)/C=C\CCCC1CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO4S/c1-3-22-17(19)8-6-4-5-7-15-13-18(15)23(20,21)16-11-9-14(2)10-12-16/h6,8-12,15H,3-5,7,13H2,1-2H3/b8-6-
InChIKeyMZPXBRDJVCYKDT-VURMDHGXSA-N
MW337.44 g/mol
LogP2.66
Rot. Bonds8

About ethyl (Z)-6-[1-(4-methylphenyl)sulfonylaziridin-2-yl]hex-2-enoate

ethyl (Z)-6-[1-(4-methylphenyl)sulfonylaziridin-2-yl]hex-2-enoate (PubChem CID 11290674) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is ethyl (Z)-6-[1-(4-methylphenyl)sulfonylaziridin-2-yl]hex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-6-[1-(4-methylphenyl)sulfonylaziridin-2-yl]hex-2-enoate
PubChem CID11290674
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Nameethyl (Z)-6-[1-(4-methylphenyl)sulfonylaziridin-2-yl]hex-2-enoate
SMILESCCOC(=O)/C=C\CCCC1CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO4S/c1-3-22-17(19)8-6-4-5-7-15-13-18(15)23(20,21)16-11-9-14(2)10-12-16/h6,8-12,15H,3-5,7,13H2,1-2H3/b8-6-
InChIKeyMZPXBRDJVCYKDT-VURMDHGXSA-N
XLogP2.66
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101168163
(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
1-[4-[3-[1-(4-methylphenyl)sulfonylaziridin-2-yl]propyl]phenyl]ethanone
CID 11256852
ethyl (E)-3-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]prop-2-enoate
CID 102342020
ethyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 11230550
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
diethyl 2-[[4-fluoro-2-[2-[1-(4-methylphenyl)sulfonylaziridin-2-yl]ethyl]phenyl]methylidene]propanedioate
CID 163207106
[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
CID 11739039

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-6-[1-(4-methylphenyl)sulfonylaziridin-2-yl]hex-2-enoate?
The IUPAC name of ethyl (Z)-6-[1-(4-methylphenyl)sulfonylaziridin-2-yl]hex-2-enoate (CID 11290674) is ethyl (Z)-6-[1-(4-methylphenyl)sulfonylaziridin-2-yl]hex-2-enoate.
What is the SMILES notation for ethyl (Z)-6-[1-(4-methylphenyl)sulfonylaziridin-2-yl]hex-2-enoate?
The canonical SMILES for ethyl (Z)-6-[1-(4-methylphenyl)sulfonylaziridin-2-yl]hex-2-enoate is CCOC(=O)/C=C\CCCC1CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (Z)-6-[1-(4-methylphenyl)sulfonylaziridin-2-yl]hex-2-enoate?
The InChIKey is MZPXBRDJVCYKDT-VURMDHGXSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-3-22-17(19)8-6-4-5-7-15-13-18(15)23(20,21)16-11-9-14(2)10-12-16/h6,8-12,15H,3-5,7,13H2,1-2H3/b8-6-.
What are the key properties of ethyl (Z)-6-[1-(4-methylphenyl)sulfonylaziridin-2-yl]hex-2-enoate?
ethyl (Z)-6-[1-(4-methylphenyl)sulfonylaziridin-2-yl]hex-2-enoate has a molecular weight of 337.44 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-6-[1-(4-methylphenyl)sulfonylaziridin-2-yl]hex-2-enoate is sourced from PubChem (CID 11290674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).