diethyl (2E)-2-[(2E)-2-(4-bromophenyl)-2-(4-methylphenyl)sulfonyliminoethylidene]-5-methylidenehexanedioate

C26H28BrNO6S — CID 139038805

IUPACdiethyl (2E)-2-[(2E)-2-(4-bromophenyl)-2-(4-methylphenyl)sulfonyliminoethylidene]-5-methylidenehexanedioate
SMILESC=C(CC/C(=C\C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccc(Br)cc1)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C26H28BrNO6S/c1-5-33-25(29)19(4)9-10-21(26(30)34-6-2)17-24(20-11-13-22(27)14-12-20)28-35(31,32)23-15-7-18(3)8-16-23/h7-8,11-17H,4-6,9-10H2,1-3H3/b21-17+,28-24+
InChIKeyGRADMWUGZVTBEF-MRGNUWOCSA-N
MW562.48 g/mol
LogP5.32
Rot. Bonds11

About diethyl (2E)-2-[(2E)-2-(4-bromophenyl)-2-(4-methylphenyl)sulfonyliminoethylidene]-5-methylidenehexanedioate

diethyl (2E)-2-[(2E)-2-(4-bromophenyl)-2-(4-methylphenyl)sulfonyliminoethylidene]-5-methylidenehexanedioate (PubChem CID 139038805) has the molecular formula C26H28BrNO6S and a molecular weight of 562.48 g/mol. Its IUPAC name is diethyl (2E)-2-[(2E)-2-(4-bromophenyl)-2-(4-methylphenyl)sulfonyliminoethylidene]-5-methylidenehexanedioate.

Molecular Properties

Compound Namediethyl (2E)-2-[(2E)-2-(4-bromophenyl)-2-(4-methylphenyl)sulfonyliminoethylidene]-5-methylidenehexanedioate
PubChem CID139038805
Molecular FormulaC26H28BrNO6S
Molecular Weight562.48 g/mol
Exact Mass561.08
IUPAC Namediethyl (2E)-2-[(2E)-2-(4-bromophenyl)-2-(4-methylphenyl)sulfonyliminoethylidene]-5-methylidenehexanedioate
SMILESC=C(CC/C(=C\C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccc(Br)cc1)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C26H28BrNO6S/c1-5-33-25(29)19(4)9-10-21(26(30)34-6-2)17-24(20-11-13-22(27)14-12-20)28-35(31,32)23-15-7-18(3)8-16-23/h7-8,11-17H,4-6,9-10H2,1-3H3/b21-17+,28-24+
InChIKeyGRADMWUGZVTBEF-MRGNUWOCSA-N
XLogP5.32
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.48
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(NE)-N-[(E)-1,3-bis(4-bromophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide
CID 154594169
diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate
CID 135043315
ethyl (E,2Z)-4-(4-methylphenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate
CID 139201593
diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate
CID 174582016
ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate;4-methylbenzenesulfonate
CID 159316240
ethyl (2E)-2-(4-methylphenyl)sulfonyliminoacetate
CID 10923109
ethyl (E,2Z)-4-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate
CID 154711088
(NE)-N-[(E)-1-(4-bromophenyl)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enylidene]-4-methylbenzenesulfonamide
CID 154594308
ethyl (E,4Z)-4-(benzenesulfonylimino)-4-phenylbut-2-enoate
CID 177392982
(E)-4-(4-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid
CID 70223233
ethyl (Z)-3-(4-methylphenyl)-2-[[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
CID 12034641
2-(2-ethoxyethoxy)ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 118650319

Frequently Asked Questions

What is the IUPAC name of diethyl (2E)-2-[(2E)-2-(4-bromophenyl)-2-(4-methylphenyl)sulfonyliminoethylidene]-5-methylidenehexanedioate?
The IUPAC name of diethyl (2E)-2-[(2E)-2-(4-bromophenyl)-2-(4-methylphenyl)sulfonyliminoethylidene]-5-methylidenehexanedioate (CID 139038805) is diethyl (2E)-2-[(2E)-2-(4-bromophenyl)-2-(4-methylphenyl)sulfonyliminoethylidene]-5-methylidenehexanedioate.
What is the SMILES notation for diethyl (2E)-2-[(2E)-2-(4-bromophenyl)-2-(4-methylphenyl)sulfonyliminoethylidene]-5-methylidenehexanedioate?
The canonical SMILES for diethyl (2E)-2-[(2E)-2-(4-bromophenyl)-2-(4-methylphenyl)sulfonyliminoethylidene]-5-methylidenehexanedioate is C=C(CC/C(=C\C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccc(Br)cc1)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (2E)-2-[(2E)-2-(4-bromophenyl)-2-(4-methylphenyl)sulfonyliminoethylidene]-5-methylidenehexanedioate?
The InChIKey is GRADMWUGZVTBEF-MRGNUWOCSA-N. The full InChI is InChI=1S/C26H28BrNO6S/c1-5-33-25(29)19(4)9-10-21(26(30)34-6-2)17-24(20-11-13-22(27)14-12-20)28-35(31,32)23-15-7-18(3)8-16-23/h7-8,11-17H,4-6,9-10H2,1-3H3/b21-17+,28-24+.
What are the key properties of diethyl (2E)-2-[(2E)-2-(4-bromophenyl)-2-(4-methylphenyl)sulfonyliminoethylidene]-5-methylidenehexanedioate?
diethyl (2E)-2-[(2E)-2-(4-bromophenyl)-2-(4-methylphenyl)sulfonyliminoethylidene]-5-methylidenehexanedioate has a molecular weight of 562.48 g/mol, XLogP of 5.32, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E)-2-[(2E)-2-(4-bromophenyl)-2-(4-methylphenyl)sulfonyliminoethylidene]-5-methylidenehexanedioate is sourced from PubChem (CID 139038805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).