[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 4-(dimethylsulfamoyl)benzoate

C25H21ClN2O5S — CID 39114795

IUPAC[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 4-(dimethylsulfamoyl)benzoate
SMILESCOc1cc(/C=C(/C#N)c2cccc(Cl)c2)ccc1OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C25H21ClN2O5S/c1-28(2)34(30,31)22-10-8-18(9-11-22)25(29)33-23-12-7-17(14-24(23)32-3)13-20(16-27)19-5-4-6-21(26)15-19/h4-15H,1-3H3/b20-13-
InChIKeyNUHWSOCTMFREQQ-MOSHPQCFSA-N
MW496.97 g/mol
LogP4.88
Rot. Bonds7

About [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 4-(dimethylsulfamoyl)benzoate

[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 4-(dimethylsulfamoyl)benzoate (PubChem CID 39114795) has the molecular formula C25H21ClN2O5S and a molecular weight of 496.97 g/mol. Its IUPAC name is [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 4-(dimethylsulfamoyl)benzoate
PubChem CID39114795
Molecular FormulaC25H21ClN2O5S
Molecular Weight496.97 g/mol
Exact Mass496.09
IUPAC Name[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 4-(dimethylsulfamoyl)benzoate
SMILESCOc1cc(/C=C(/C#N)c2cccc(Cl)c2)ccc1OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C25H21ClN2O5S/c1-28(2)34(30,31)22-10-8-18(9-11-22)25(29)33-23-12-7-17(14-24(23)32-3)13-20(16-27)19-5-4-6-21(26)15-19/h4-15H,1-3H3/b20-13-
InChIKeyNUHWSOCTMFREQQ-MOSHPQCFSA-N
XLogP4.88
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 19170563
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(dimethylsulfamoyl)benzoate
CID 39113694
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 39114770
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
(E)-2-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 124582758
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate
CID 39114761
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate
CID 39114483
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-fluorophenyl)acetate
CID 39114785
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 39114663
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
CID 39114575
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 39114487

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 4-(dimethylsulfamoyl)benzoate (CID 39114795) is [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 4-(dimethylsulfamoyl)benzoate is COc1cc(/C=C(/C#N)c2cccc(Cl)c2)ccc1OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 4-(dimethylsulfamoyl)benzoate?
The InChIKey is NUHWSOCTMFREQQ-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H21ClN2O5S/c1-28(2)34(30,31)22-10-8-18(9-11-22)25(29)33-23-12-7-17(14-24(23)32-3)13-20(16-27)19-5-4-6-21(26)15-19/h4-15H,1-3H3/b20-13-.
What are the key properties of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 4-(dimethylsulfamoyl)benzoate?
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 4-(dimethylsulfamoyl)benzoate has a molecular weight of 496.97 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 39114795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).