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

C21H15ClN2O4S — CID 26203204

IUPAC[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate
SMILESCN(c1ccc(OC(=O)c2ccc(C#N)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN2O4S/c1-24(29(26,27)20-12-6-17(22)7-13-20)18-8-10-19(11-9-18)28-21(25)16-4-2-15(14-23)3-5-16/h2-13H,1H3
InChIKeyKQQNIFUBPANEDN-UHFFFAOYSA-N
MW426.88 g/mol
LogP4.26
Rot. Bonds5

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

[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate (PubChem CID 26203204) has the molecular formula C21H15ClN2O4S and a molecular weight of 426.88 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate
PubChem CID26203204
Molecular FormulaC21H15ClN2O4S
Molecular Weight426.88 g/mol
Exact Mass426.04
IUPAC Name[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate
SMILESCN(c1ccc(OC(=O)c2ccc(C#N)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN2O4S/c1-24(29(26,27)20-12-6-17(22)7-13-20)18-8-10-19(11-9-18)28-21(25)16-4-2-15(14-23)3-5-16/h2-13H,1H3
InChIKeyKQQNIFUBPANEDN-UHFFFAOYSA-N
XLogP4.26
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.26
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

[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate
CID 4813547
(4-cyanophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 18074381
(4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2710043
[4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate
CID 71904345
(4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2667235
[4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate
CID 139645113
4-cyano-N-(4-ethylphenyl)-N-methylbenzenesulfonamide
CID 62001878
N-[4-[(4-cyanophenyl)-methylsulfamoyl]phenyl]acetamide
CID 121238654
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3,4-dimethoxybenzoate
CID 71904208
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]acetamide
CID 166206124
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(3-cyanophenyl)propanamide
CID 4782661
phenyl 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate
CID 2668465

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate?
The IUPAC name of [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate (CID 26203204) is [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate.
What is the SMILES notation for [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate?
The canonical SMILES for [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate is CN(c1ccc(OC(=O)c2ccc(C#N)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate?
The InChIKey is KQQNIFUBPANEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O4S/c1-24(29(26,27)20-12-6-17(22)7-13-20)18-8-10-19(11-9-18)28-21(25)16-4-2-15(14-23)3-5-16/h2-13H,1H3.
What are the key properties of [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate?
[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate has a molecular weight of 426.88 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate is sourced from PubChem (CID 26203204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).