[4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate

C22H21NO4S — CID 71904341

IUPAC[4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1C
InChIInChI=1S/C22H21NO4S/c1-16-9-10-18(15-17(16)2)22(24)27-20-13-11-19(12-14-20)23(3)28(25,26)21-7-5-4-6-8-21/h4-15H,1-3H3
InChIKeyBKZOXZYGMCBBLM-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.35
Rot. Bonds5

About [4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate

[4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate (PubChem CID 71904341) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is [4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate
PubChem CID71904341
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name[4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1C
InChIInChI=1S/C22H21NO4S/c1-16-9-10-18(15-17(16)2)22(24)27-20-13-11-19(12-14-20)23(3)28(25,26)21-7-5-4-6-8-21/h4-15H,1-3H3
InChIKeyBKZOXZYGMCBBLM-UHFFFAOYSA-N
XLogP4.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate
CID 71904345
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3,4-dimethoxybenzoate
CID 71904208
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate
CID 7923671
(4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2667235
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2,3-dimethylbenzoate
CID 71904195
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 46638410
[4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate
CID 139645113
(2,3,6-trimethylphenyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2592019
4-[benzenesulfonyl(methyl)amino]benzoic acid
CID 804306
[4-[benzenesulfonyl(methyl)amino]phenyl] 1-benzofuran-2-carboxylate
CID 7750186
(3,4-dimethylphenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2683510
[4-(2-methoxy-2-oxoethyl)phenyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 18076744

Frequently Asked Questions

What is the IUPAC name of [4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate?
The IUPAC name of [4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate (CID 71904341) is [4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate?
The canonical SMILES for [4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1C.
What is the InChIKey of [4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate?
The InChIKey is BKZOXZYGMCBBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-16-9-10-18(15-17(16)2)22(24)27-20-13-11-19(12-14-20)23(3)28(25,26)21-7-5-4-6-8-21/h4-15H,1-3H3.
What are the key properties of [4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate?
[4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate has a molecular weight of 395.48 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate is sourced from PubChem (CID 71904341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).