(4-cyanophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

C22H18N2O5S — CID 18074381

IUPAC(4-cyanophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H18N2O5S/c1-24(20-5-3-4-6-21(20)28-2)30(26,27)19-13-9-17(10-14-19)22(25)29-18-11-7-16(15-23)8-12-18/h3-14H,1-2H3
InChIKeyUBROIXFJFGWZEM-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.61
Rot. Bonds6

About (4-cyanophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

(4-cyanophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 18074381) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is (4-cyanophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID18074381
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name(4-cyanophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H18N2O5S/c1-24(20-5-3-4-6-21(20)28-2)30(26,27)19-13-9-17(10-14-19)22(25)29-18-11-7-16(15-23)8-12-18/h3-14H,1-2H3
InChIKeyUBROIXFJFGWZEM-UHFFFAOYSA-N
XLogP3.61
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate
CID 4813547
[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate
CID 26203204
propan-2-yl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 43004476
(4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2710043
(2-chloro-4-nitrophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 71904115
[(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2595340
N-methoxy-4-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 17476225
N-(4-cyanophenyl)-5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzamide
CID 46797420
[2-(4-methoxyanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 4854134
(2-oxo-1,2-diphenylethyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 4599949
(2-butoxy-2-oxoethyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 16569078
(2-oxocyclohexyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 3878096

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of (4-cyanophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (CID 18074381) is (4-cyanophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for (4-cyanophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for (4-cyanophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of (4-cyanophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is UBROIXFJFGWZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-24(20-5-3-4-6-21(20)28-2)30(26,27)19-13-9-17(10-14-19)22(25)29-18-11-7-16(15-23)8-12-18/h3-14H,1-2H3.
What are the key properties of (4-cyanophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
(4-cyanophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 422.46 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 18074381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).