[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate

C23H18N2O5S — CID 126077591

IUPAC[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2cccc(OS(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C23H18N2O5S/c1-29-20-12-10-19(11-13-20)25-23(26)18(16-24)14-17-6-5-7-21(15-17)30-31(27,28)22-8-3-2-4-9-22/h2-15H,1H3,(H,25,26)/b18-14-
InChIKeyGAAAXWCXPKGTJU-JXAWBTAJSA-N
MW434.47 g/mol
LogP4.01
Rot. Bonds7

About [3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate

[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate (PubChem CID 126077591) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is [3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
PubChem CID126077591
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Name[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2cccc(OS(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C23H18N2O5S/c1-29-20-12-10-19(11-13-20)25-23(26)18(16-24)14-17-6-5-7-21(15-17)30-31(27,28)22-8-3-2-4-9-22/h2-15H,1H3,(H,25,26)/b18-14-
InChIKeyGAAAXWCXPKGTJU-JXAWBTAJSA-N
XLogP4.01
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(Z)-3-[3-(4-chlorophenyl)sulfonyloxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126078360
[3-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate
CID 3447643
[4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126075966
[3-[2-cyano-3-[4-[(4-methylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 4015003
[4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] benzenesulfonate
CID 126073820
2-cyano-3-(6-methoxynaphthalen-2-yl)-N-(3-methoxyphenyl)prop-2-enamide
CID 74272243
(E)-2-cyano-N-(3-iodophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 35559873
4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 1280016
[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] benzenesulfonate
CID 126073226
[2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126074075
methyl 2-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 9365665
[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
CID 126072402

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
The IUPAC name of [3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate (CID 126077591) is [3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate.
What is the SMILES notation for [3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
The canonical SMILES for [3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate is COc1ccc(NC(=O)/C(C#N)=C\c2cccc(OS(=O)(=O)c3ccccc3)c2)cc1.
What is the InChIKey of [3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
The InChIKey is GAAAXWCXPKGTJU-JXAWBTAJSA-N. The full InChI is InChI=1S/C23H18N2O5S/c1-29-20-12-10-19(11-13-20)25-23(26)18(16-24)14-17-6-5-7-21(15-17)30-31(27,28)22-8-3-2-4-9-22/h2-15H,1H3,(H,25,26)/b18-14-.
What are the key properties of [3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate has a molecular weight of 434.47 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126077591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).