methyl (E,4E)-4-(4-cyanophenyl)-4-(4-methylphenyl)sulfonyliminobut-2-enoate

C19H16N2O4S — CID 135071488

IUPACmethyl (E,4E)-4-(4-cyanophenyl)-4-(4-methylphenyl)sulfonyliminobut-2-enoate
SMILESCOC(=O)/C=C/C(=N\S(=O)(=O)c1ccc(C)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C19H16N2O4S/c1-14-3-9-17(10-4-14)26(23,24)21-18(11-12-19(22)25-2)16-7-5-15(13-20)6-8-16/h3-12H,1-2H3/b12-11+,21-18+
InChIKeyWAQQGSMOWDCMOH-QMGANLPRSA-N
MW368.41 g/mol
LogP2.77
Rot. Bonds5

About methyl (E,4E)-4-(4-cyanophenyl)-4-(4-methylphenyl)sulfonyliminobut-2-enoate

methyl (E,4E)-4-(4-cyanophenyl)-4-(4-methylphenyl)sulfonyliminobut-2-enoate (PubChem CID 135071488) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is methyl (E,4E)-4-(4-cyanophenyl)-4-(4-methylphenyl)sulfonyliminobut-2-enoate.

Molecular Properties

Compound Namemethyl (E,4E)-4-(4-cyanophenyl)-4-(4-methylphenyl)sulfonyliminobut-2-enoate
PubChem CID135071488
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Namemethyl (E,4E)-4-(4-cyanophenyl)-4-(4-methylphenyl)sulfonyliminobut-2-enoate
SMILESCOC(=O)/C=C/C(=N\S(=O)(=O)c1ccc(C)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C19H16N2O4S/c1-14-3-9-17(10-4-14)26(23,24)21-18(11-12-19(22)25-2)16-7-5-15(13-20)6-8-16/h3-12H,1-2H3/b12-11+,21-18+
InChIKeyWAQQGSMOWDCMOH-QMGANLPRSA-N
XLogP2.77
TPSA96.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4Z)-4-(benzenesulfonylimino)-4-phenylbut-2-enoate
CID 177392982
(NE)-N-[(E)-1,3-bis(4-bromophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide
CID 154594169
N'-(4-cyanophenyl)sulfonyl-4-methylbenzenesulfonohydrazide
CID 8500681
(NE)-N-[(E)-1-(4-fluorophenyl)-3-(4-iodophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide
CID 154594138
(NE)-N-[(E)-1-(4-bromophenyl)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enylidene]-4-methylbenzenesulfonamide
CID 154594308
methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
CID 10934043
(NZ)-4-methyl-N-[(E)-3-naphthalen-1-yl-1-phenylprop-2-enylidene]benzenesulfonamide
CID 139236527
4-methyl-N,N'-bis-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 2340419
methyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate
CID 10566921
methyl 3-(4-cyano-2-methylphenyl)prop-2-enoate
CID 71376177
methyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate
CID 118276916
4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47065260

Frequently Asked Questions

What is the IUPAC name of methyl (E,4E)-4-(4-cyanophenyl)-4-(4-methylphenyl)sulfonyliminobut-2-enoate?
The IUPAC name of methyl (E,4E)-4-(4-cyanophenyl)-4-(4-methylphenyl)sulfonyliminobut-2-enoate (CID 135071488) is methyl (E,4E)-4-(4-cyanophenyl)-4-(4-methylphenyl)sulfonyliminobut-2-enoate.
What is the SMILES notation for methyl (E,4E)-4-(4-cyanophenyl)-4-(4-methylphenyl)sulfonyliminobut-2-enoate?
The canonical SMILES for methyl (E,4E)-4-(4-cyanophenyl)-4-(4-methylphenyl)sulfonyliminobut-2-enoate is COC(=O)/C=C/C(=N\S(=O)(=O)c1ccc(C)cc1)c1ccc(C#N)cc1.
What is the InChIKey of methyl (E,4E)-4-(4-cyanophenyl)-4-(4-methylphenyl)sulfonyliminobut-2-enoate?
The InChIKey is WAQQGSMOWDCMOH-QMGANLPRSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-14-3-9-17(10-4-14)26(23,24)21-18(11-12-19(22)25-2)16-7-5-15(13-20)6-8-16/h3-12H,1-2H3/b12-11+,21-18+.
What are the key properties of methyl (E,4E)-4-(4-cyanophenyl)-4-(4-methylphenyl)sulfonyliminobut-2-enoate?
methyl (E,4E)-4-(4-cyanophenyl)-4-(4-methylphenyl)sulfonyliminobut-2-enoate has a molecular weight of 368.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4E)-4-(4-cyanophenyl)-4-(4-methylphenyl)sulfonyliminobut-2-enoate is sourced from PubChem (CID 135071488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).