(4-cyanophenyl)methyl 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate

C24H19ClN2O4S — CID 2585699

IUPAC(4-cyanophenyl)methyl 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C24H19ClN2O4S/c1-2-14-27(20-6-4-3-5-7-20)32(29,30)21-12-13-23(25)22(15-21)24(28)31-17-19-10-8-18(16-26)9-11-19/h2-13,15H,1,14,17H2
InChIKeyLDWAMMGMNQXRJD-UHFFFAOYSA-N
MW466.95 g/mol
LogP4.95
Rot. Bonds8

About (4-cyanophenyl)methyl 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate

(4-cyanophenyl)methyl 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate (PubChem CID 2585699) has the molecular formula C24H19ClN2O4S and a molecular weight of 466.95 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
PubChem CID2585699
Molecular FormulaC24H19ClN2O4S
Molecular Weight466.95 g/mol
Exact Mass466.08
IUPAC Name(4-cyanophenyl)methyl 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C24H19ClN2O4S/c1-2-14-27(20-6-4-3-5-7-20)32(29,30)21-12-13-23(25)22(15-21)24(28)31-17-19-10-8-18(16-26)9-11-19/h2-13,15H,1,14,17H2
InChIKeyLDWAMMGMNQXRJD-UHFFFAOYSA-N
XLogP4.95
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-2-oxoethyl) 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 16569634
2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid
CID 2375923
(4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502917
[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585598
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585592
2-chloro-N-[(4-chlorophenyl)methyl]-5-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 5211087
N-(2-amino-2-oxoethyl)-2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 9295541
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 16591299
[2-(3-methylanilino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 40895172
2-chloro-N-(4-cyanophenyl)-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 2340317
(4-cyanophenyl)methyl 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
CID 23881876
(4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976380

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The IUPAC name of (4-cyanophenyl)methyl 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate (CID 2585699) is (4-cyanophenyl)methyl 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The canonical SMILES for (4-cyanophenyl)methyl 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate is C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2ccc(C#N)cc2)c1.
What is the InChIKey of (4-cyanophenyl)methyl 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The InChIKey is LDWAMMGMNQXRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O4S/c1-2-14-27(20-6-4-3-5-7-20)32(29,30)21-12-13-23(25)22(15-21)24(28)31-17-19-10-8-18(16-26)9-11-19/h2-13,15H,1,14,17H2.
What are the key properties of (4-cyanophenyl)methyl 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
(4-cyanophenyl)methyl 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate has a molecular weight of 466.95 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate is sourced from PubChem (CID 2585699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).