(4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate

C22H18N2O4S — CID 2710043

IUPAC(4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H18N2O4S/c1-2-24(19-6-4-3-5-7-19)29(26,27)21-14-10-18(11-15-21)22(25)28-20-12-8-17(16-23)9-13-20/h3-15H,2H2,1H3
InChIKeyAPAJKWTXAHJJPS-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.99
Rot. Bonds6

About (4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate

(4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate (PubChem CID 2710043) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is (4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate
PubChem CID2710043
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name(4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H18N2O4S/c1-2-24(19-6-4-3-5-7-19)29(26,27)21-14-10-18(11-15-21)22(25)28-20-12-8-17(16-23)9-13-20/h3-15H,2H2,1H3
InChIKeyAPAJKWTXAHJJPS-UHFFFAOYSA-N
XLogP3.99
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2683510
4-[(2-cyanophenyl)methoxy]-N-ethyl-N-phenylbenzenesulfonamide
CID 2536387
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate
CID 4813547
[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate
CID 26203204
benzyl 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 16532328
(4-cyanophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 18074381
[2-(2-cyanoanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2497071
(4-benzoylphenyl) 4-(diethylsulfamoyl)benzoate
CID 2678971
[4-[ethyl(phenyl)sulfamoyl]phenyl] cyclopentanecarboxylate
CID 8502968
4-N-ethyl-1-N,1-N-dimethyl-4-N-phenylbenzene-1,4-disulfonamide
CID 26951667
[(1S)-2-oxocyclopentyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2678270
4-cyano-N-ethyl-N-(3-fluorophenyl)benzenesulfonamide
CID 61062784

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of (4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate (CID 2710043) is (4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for (4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for (4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of (4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate?
The InChIKey is APAJKWTXAHJJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-2-24(19-6-4-3-5-7-19)29(26,27)21-14-10-18(11-15-21)22(25)28-20-12-8-17(16-23)9-13-20/h3-15H,2H2,1H3.
What are the key properties of (4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate?
(4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate has a molecular weight of 406.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2710043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).