ethyl (E,4Z)-4-(4-methoxyphenyl)sulfonylimino-4-phenylbut-2-enoate

C19H19NO5S — CID 135072336

IUPACethyl (E,4Z)-4-(4-methoxyphenyl)sulfonylimino-4-phenylbut-2-enoate
SMILESCCOC(=O)/C=C/C(=N/S(=O)(=O)c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C19H19NO5S/c1-3-25-19(21)14-13-18(15-7-5-4-6-8-15)20-26(22,23)17-11-9-16(24-2)10-12-17/h4-14H,3H2,1-2H3/b14-13+,20-18-
InChIKeyWFJXLOZYIWRMEC-UGNDWWBFSA-N
MW373.43 g/mol
LogP2.99
Rot. Bonds7

About ethyl (E,4Z)-4-(4-methoxyphenyl)sulfonylimino-4-phenylbut-2-enoate

ethyl (E,4Z)-4-(4-methoxyphenyl)sulfonylimino-4-phenylbut-2-enoate (PubChem CID 135072336) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is ethyl (E,4Z)-4-(4-methoxyphenyl)sulfonylimino-4-phenylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E,4Z)-4-(4-methoxyphenyl)sulfonylimino-4-phenylbut-2-enoate
PubChem CID135072336
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Nameethyl (E,4Z)-4-(4-methoxyphenyl)sulfonylimino-4-phenylbut-2-enoate
SMILESCCOC(=O)/C=C/C(=N/S(=O)(=O)c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C19H19NO5S/c1-3-25-19(21)14-13-18(15-7-5-4-6-8-15)20-26(22,23)17-11-9-16(24-2)10-12-17/h4-14H,3H2,1-2H3/b14-13+,20-18-
InChIKeyWFJXLOZYIWRMEC-UGNDWWBFSA-N
XLogP2.99
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4Z)-4-(4-methoxyphenyl)sulfonylimino-4-phenylbut-2-enoate?
The IUPAC name of ethyl (E,4Z)-4-(4-methoxyphenyl)sulfonylimino-4-phenylbut-2-enoate (CID 135072336) is ethyl (E,4Z)-4-(4-methoxyphenyl)sulfonylimino-4-phenylbut-2-enoate.
What is the SMILES notation for ethyl (E,4Z)-4-(4-methoxyphenyl)sulfonylimino-4-phenylbut-2-enoate?
The canonical SMILES for ethyl (E,4Z)-4-(4-methoxyphenyl)sulfonylimino-4-phenylbut-2-enoate is CCOC(=O)/C=C/C(=N/S(=O)(=O)c1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of ethyl (E,4Z)-4-(4-methoxyphenyl)sulfonylimino-4-phenylbut-2-enoate?
The InChIKey is WFJXLOZYIWRMEC-UGNDWWBFSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-3-25-19(21)14-13-18(15-7-5-4-6-8-15)20-26(22,23)17-11-9-16(24-2)10-12-17/h4-14H,3H2,1-2H3/b14-13+,20-18-.
What are the key properties of ethyl (E,4Z)-4-(4-methoxyphenyl)sulfonylimino-4-phenylbut-2-enoate?
ethyl (E,4Z)-4-(4-methoxyphenyl)sulfonylimino-4-phenylbut-2-enoate has a molecular weight of 373.43 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4Z)-4-(4-methoxyphenyl)sulfonylimino-4-phenylbut-2-enoate is sourced from PubChem (CID 135072336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).