methyl 4-[[(Z)-3-[3-(4-chlorophenyl)sulfonyloxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate

C24H17ClN2O6S — CID 126078360

IUPACmethyl 4-[[(Z)-3-[3-(4-chlorophenyl)sulfonyloxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C(C#N)=C\c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C24H17ClN2O6S/c1-32-24(29)17-5-9-20(10-6-17)27-23(28)18(15-26)13-16-3-2-4-21(14-16)33-34(30,31)22-11-7-19(25)8-12-22/h2-14H,1H3,(H,27,28)/b18-13-
InChIKeyACUYJBGTZUMKRQ-AQTBWJFISA-N
MW496.93 g/mol
LogP4.44
Rot. Bonds7

About methyl 4-[[(Z)-3-[3-(4-chlorophenyl)sulfonyloxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate

methyl 4-[[(Z)-3-[3-(4-chlorophenyl)sulfonyloxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 126078360) has the molecular formula C24H17ClN2O6S and a molecular weight of 496.93 g/mol. Its IUPAC name is methyl 4-[[(Z)-3-[3-(4-chlorophenyl)sulfonyloxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(Z)-3-[3-(4-chlorophenyl)sulfonyloxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
PubChem CID126078360
Molecular FormulaC24H17ClN2O6S
Molecular Weight496.93 g/mol
Exact Mass496.05
IUPAC Namemethyl 4-[[(Z)-3-[3-(4-chlorophenyl)sulfonyloxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C(C#N)=C\c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C24H17ClN2O6S/c1-32-24(29)17-5-9-20(10-6-17)27-23(28)18(15-26)13-16-3-2-4-21(14-16)33-34(30,31)22-11-7-19(25)8-12-22/h2-14H,1H3,(H,27,28)/b18-13-
InChIKeyACUYJBGTZUMKRQ-AQTBWJFISA-N
XLogP4.44
TPSA122.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.93
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[3-[2-cyano-3-[4-[(4-methylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 4015003
[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126077591
methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 1268757
[3-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate
CID 3447643
[3-[2-cyano-3-[(9,10-dioxoanthracen-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
CID 3143721
4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 126071456
methyl 4-[[(Z)-2-cyano-3-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126226567
[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate
CID 3478562
[2-chloro-4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126073651
methyl 4-[[(Z)-2-cyano-3-[3-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126277453
[2,6-dibromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126082203
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126232921

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(Z)-3-[3-(4-chlorophenyl)sulfonyloxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(Z)-3-[3-(4-chlorophenyl)sulfonyloxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate (CID 126078360) is methyl 4-[[(Z)-3-[3-(4-chlorophenyl)sulfonyloxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(Z)-3-[3-(4-chlorophenyl)sulfonyloxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(Z)-3-[3-(4-chlorophenyl)sulfonyloxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C(C#N)=C\c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of methyl 4-[[(Z)-3-[3-(4-chlorophenyl)sulfonyloxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
The InChIKey is ACUYJBGTZUMKRQ-AQTBWJFISA-N. The full InChI is InChI=1S/C24H17ClN2O6S/c1-32-24(29)17-5-9-20(10-6-17)27-23(28)18(15-26)13-16-3-2-4-21(14-16)33-34(30,31)22-11-7-19(25)8-12-22/h2-14H,1H3,(H,27,28)/b18-13-.
What are the key properties of methyl 4-[[(Z)-3-[3-(4-chlorophenyl)sulfonyloxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
methyl 4-[[(Z)-3-[3-(4-chlorophenyl)sulfonyloxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 496.93 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(Z)-3-[3-(4-chlorophenyl)sulfonyloxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 126078360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).