(4-cyanophenyl)methyl 4-[(4-methoxyphenyl)sulfamoyl]benzoate

C22H18N2O5S — CID 2368222

IUPAC(4-cyanophenyl)methyl 4-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C(=O)OCc3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C22H18N2O5S/c1-28-20-10-8-19(9-11-20)24-30(26,27)21-12-6-18(7-13-21)22(25)29-15-17-4-2-16(14-23)3-5-17/h2-13,24H,15H2,1H3
InChIKeyUXYYQIYKLNHJDE-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.72
Rot. Bonds7

About (4-cyanophenyl)methyl 4-[(4-methoxyphenyl)sulfamoyl]benzoate

(4-cyanophenyl)methyl 4-[(4-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 2368222) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 4-[(4-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 4-[(4-methoxyphenyl)sulfamoyl]benzoate
PubChem CID2368222
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name(4-cyanophenyl)methyl 4-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C(=O)OCc3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C22H18N2O5S/c1-28-20-10-8-19(9-11-20)24-30(26,27)21-12-6-18(7-13-21)22(25)29-15-17-4-2-16(14-23)3-5-17/h2-13,24H,15H2,1H3
InChIKeyUXYYQIYKLNHJDE-UHFFFAOYSA-N
XLogP3.72
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-cyanophenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]urea
CID 166182205
(4-cyanophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 16578376
ethyl 4-[[2-[(4-cyanophenyl)methoxy]-2-oxoethyl]sulfamoyl]benzoate
CID 7725584
2-[4-[(4-cyanophenyl)sulfonylamino]phenyl]acetamide
CID 39342828
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
CID 2401848
4-[(4-cyanophenyl)sulfamoyl]-N-(3-methoxypropyl)benzamide
CID 109059868
2-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-N-propan-2-ylacetamide
CID 38943951
[2-(4-methoxyanilino)-2-oxoethyl] 4-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 2369538
4-cyano-N-[4-(hydroxymethyl)phenyl]benzenesulfonamide
CID 64794703
(4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673301
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
(4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46509010

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 4-[(4-methoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of (4-cyanophenyl)methyl 4-[(4-methoxyphenyl)sulfamoyl]benzoate (CID 2368222) is (4-cyanophenyl)methyl 4-[(4-methoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 4-[(4-methoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for (4-cyanophenyl)methyl 4-[(4-methoxyphenyl)sulfamoyl]benzoate is COc1ccc(NS(=O)(=O)c2ccc(C(=O)OCc3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 4-[(4-methoxyphenyl)sulfamoyl]benzoate?
The InChIKey is UXYYQIYKLNHJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-28-20-10-8-19(9-11-20)24-30(26,27)21-12-6-18(7-13-21)22(25)29-15-17-4-2-16(14-23)3-5-17/h2-13,24H,15H2,1H3.
What are the key properties of (4-cyanophenyl)methyl 4-[(4-methoxyphenyl)sulfamoyl]benzoate?
(4-cyanophenyl)methyl 4-[(4-methoxyphenyl)sulfamoyl]benzoate has a molecular weight of 422.46 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 4-[(4-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2368222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).