[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate

C22H18N2O5S — CID 4813547

IUPAC[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C22H18N2O5S/c1-24(30(26,27)21-13-11-19(28-2)12-14-21)18-7-9-20(10-8-18)29-22(25)17-5-3-16(15-23)4-6-17/h3-14H,1-2H3
InChIKeyQRANVQSZYDEGTH-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.61
Rot. Bonds6

About [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate

[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate (PubChem CID 4813547) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate
PubChem CID4813547
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C22H18N2O5S/c1-24(30(26,27)21-13-11-19(28-2)12-14-21)18-7-9-20(10-8-18)29-22(25)17-5-3-16(15-23)4-6-17/h3-14H,1-2H3
InChIKeyQRANVQSZYDEGTH-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-chlorophenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate
CID 26203204
(4-cyanophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 18074381
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3,4-dimethoxybenzoate
CID 71904208
4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 967709
(4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2710043
[4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate
CID 71904345
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate
CID 71904213
[4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate
CID 139645113
[4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate
CID 2379395
4-cyano-N-(4-ethylphenyl)-N-methylbenzenesulfonamide
CID 62001878
N-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl]-N-methylacetamide
CID 113094889
N-[4-[(4-cyanophenyl)-methylsulfamoyl]phenyl]acetamide
CID 121238654

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate?
The IUPAC name of [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate (CID 4813547) is [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate.
What is the SMILES notation for [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate?
The canonical SMILES for [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate is COc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate?
The InChIKey is QRANVQSZYDEGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-24(30(26,27)21-13-11-19(28-2)12-14-21)18-7-9-20(10-8-18)29-22(25)17-5-3-16(15-23)4-6-17/h3-14H,1-2H3.
What are the key properties of [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate?
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate 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-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate is sourced from PubChem (CID 4813547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).