ethyl (1E,2E)-2-(1-bromo-2-oxo-2-phenylethylidene)-N-(4-methylphenyl)sulfonylhexanimidate

C23H26BrNO4S — CID 16664069

IUPACethyl (1E,2E)-2-(1-bromo-2-oxo-2-phenylethylidene)-N-(4-methylphenyl)sulfonylhexanimidate
SMILESCCCCC(/C(=N\S(=O)(=O)c1ccc(C)cc1)OCC)=C(\Br)C(=O)c1ccccc1
InChIInChI=1S/C23H26BrNO4S/c1-4-6-12-20(21(24)22(26)18-10-8-7-9-11-18)23(29-5-2)25-30(27,28)19-15-13-17(3)14-16-19/h7-11,13-16H,4-6,12H2,1-3H3/b21-20+,25-23+
InChIKeyUHBXVCSGZUFFTL-HBUFWBNWSA-N
MW492.44 g/mol
LogP5.84
Rot. Bonds9

About ethyl (1E,2E)-2-(1-bromo-2-oxo-2-phenylethylidene)-N-(4-methylphenyl)sulfonylhexanimidate

ethyl (1E,2E)-2-(1-bromo-2-oxo-2-phenylethylidene)-N-(4-methylphenyl)sulfonylhexanimidate (PubChem CID 16664069) has the molecular formula C23H26BrNO4S and a molecular weight of 492.44 g/mol. Its IUPAC name is ethyl (1E,2E)-2-(1-bromo-2-oxo-2-phenylethylidene)-N-(4-methylphenyl)sulfonylhexanimidate.

Molecular Properties

Compound Nameethyl (1E,2E)-2-(1-bromo-2-oxo-2-phenylethylidene)-N-(4-methylphenyl)sulfonylhexanimidate
PubChem CID16664069
Molecular FormulaC23H26BrNO4S
Molecular Weight492.44 g/mol
Exact Mass491.08
IUPAC Nameethyl (1E,2E)-2-(1-bromo-2-oxo-2-phenylethylidene)-N-(4-methylphenyl)sulfonylhexanimidate
SMILESCCCCC(/C(=N\S(=O)(=O)c1ccc(C)cc1)OCC)=C(\Br)C(=O)c1ccccc1
InChIInChI=1S/C23H26BrNO4S/c1-4-6-12-20(21(24)22(26)18-10-8-7-9-11-18)23(29-5-2)25-30(27,28)19-15-13-17(3)14-16-19/h7-11,13-16H,4-6,12H2,1-3H3/b21-20+,25-23+
InChIKeyUHBXVCSGZUFFTL-HBUFWBNWSA-N
XLogP5.84
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-(4-methylphenyl)sulfonylpentanimidate
CID 74988744
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ethyl N-(benzenesulfonyl)benzenecarboximidate
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ethyl (E,4Z)-4-(benzenesulfonylimino)-4-phenylbut-2-enoate
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N-(2-chloro-1-phenylethylidene)-4-methylbenzenesulfonamide
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ethyl N-hydroxy-2-oxo-2-phenylethanimidate
CID 163663046
[(E)-N-(benzenesulfonyl)-C-(4-methylphenyl)carbonimidoyl] 4-methylbenzoate
CID 6125087
ethyl (E,2Z)-4-(2-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate
CID 154711272
N-[butylamino-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzamide
CID 135011515
(6E)-6-[(benzylamino)-(4-methylphenyl)methylidene]decan-5-one
CID 166174293
methyl (E)-N-(4-methylphenyl)sulfonylbenzenecarboximidothioate
CID 5408818
N'-(4-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)benzenecarboximidamide
CID 6143727

Frequently Asked Questions

What is the IUPAC name of ethyl (1E,2E)-2-(1-bromo-2-oxo-2-phenylethylidene)-N-(4-methylphenyl)sulfonylhexanimidate?
The IUPAC name of ethyl (1E,2E)-2-(1-bromo-2-oxo-2-phenylethylidene)-N-(4-methylphenyl)sulfonylhexanimidate (CID 16664069) is ethyl (1E,2E)-2-(1-bromo-2-oxo-2-phenylethylidene)-N-(4-methylphenyl)sulfonylhexanimidate.
What is the SMILES notation for ethyl (1E,2E)-2-(1-bromo-2-oxo-2-phenylethylidene)-N-(4-methylphenyl)sulfonylhexanimidate?
The canonical SMILES for ethyl (1E,2E)-2-(1-bromo-2-oxo-2-phenylethylidene)-N-(4-methylphenyl)sulfonylhexanimidate is CCCCC(/C(=N\S(=O)(=O)c1ccc(C)cc1)OCC)=C(\Br)C(=O)c1ccccc1.
What is the InChIKey of ethyl (1E,2E)-2-(1-bromo-2-oxo-2-phenylethylidene)-N-(4-methylphenyl)sulfonylhexanimidate?
The InChIKey is UHBXVCSGZUFFTL-HBUFWBNWSA-N. The full InChI is InChI=1S/C23H26BrNO4S/c1-4-6-12-20(21(24)22(26)18-10-8-7-9-11-18)23(29-5-2)25-30(27,28)19-15-13-17(3)14-16-19/h7-11,13-16H,4-6,12H2,1-3H3/b21-20+,25-23+.
What are the key properties of ethyl (1E,2E)-2-(1-bromo-2-oxo-2-phenylethylidene)-N-(4-methylphenyl)sulfonylhexanimidate?
ethyl (1E,2E)-2-(1-bromo-2-oxo-2-phenylethylidene)-N-(4-methylphenyl)sulfonylhexanimidate has a molecular weight of 492.44 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E,2E)-2-(1-bromo-2-oxo-2-phenylethylidene)-N-(4-methylphenyl)sulfonylhexanimidate is sourced from PubChem (CID 16664069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).