(2,3,6-trimethylphenyl) 4-[methyl(phenyl)sulfamoyl]benzoate

C23H23NO4S — CID 2592019

IUPAC(2,3,6-trimethylphenyl) 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCc1ccc(C)c(OC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c1C
InChIInChI=1S/C23H23NO4S/c1-16-10-11-17(2)22(18(16)3)28-23(25)19-12-14-21(15-13-19)29(26,27)24(4)20-8-6-5-7-9-20/h5-15H,1-4H3
InChIKeyACGRQHPNUXAQNV-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.66
Rot. Bonds5

About (2,3,6-trimethylphenyl) 4-[methyl(phenyl)sulfamoyl]benzoate

(2,3,6-trimethylphenyl) 4-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 2592019) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 4-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 4-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID2592019
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name(2,3,6-trimethylphenyl) 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCc1ccc(C)c(OC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c1C
InChIInChI=1S/C23H23NO4S/c1-16-10-11-17(2)22(18(16)3)28-23(25)19-12-14-21(15-13-19)29(26,27)24(4)20-8-6-5-7-9-20/h5-15H,1-4H3
InChIKeyACGRQHPNUXAQNV-UHFFFAOYSA-N
XLogP4.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,3,6-trimethylphenyl) 4-[methyl(phenyl)sulfamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate
CID 71904345
(2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate
CID 4310062
[4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate
CID 71904341
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 46638410
[4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate
CID 139645113
N-methyl-4-[methyl(phenyl)sulfamoyl]-N-phenylbenzamide
CID 21236527
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598698
[4-(2-methoxy-2-oxoethyl)phenyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 18076744
methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
CID 95970846
[(1R)-1-(4-fluorophenyl)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 7839711
4-[benzenesulfonyl(methyl)amino]benzoic acid
CID 804306
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 55418987

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 4-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of (2,3,6-trimethylphenyl) 4-[methyl(phenyl)sulfamoyl]benzoate (CID 2592019) is (2,3,6-trimethylphenyl) 4-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 4-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for (2,3,6-trimethylphenyl) 4-[methyl(phenyl)sulfamoyl]benzoate is Cc1ccc(C)c(OC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c1C.
What is the InChIKey of (2,3,6-trimethylphenyl) 4-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is ACGRQHPNUXAQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-16-10-11-17(2)22(18(16)3)28-23(25)19-12-14-21(15-13-19)29(26,27)24(4)20-8-6-5-7-9-20/h5-15H,1-4H3.
What are the key properties of (2,3,6-trimethylphenyl) 4-[methyl(phenyl)sulfamoyl]benzoate?
(2,3,6-trimethylphenyl) 4-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 409.51 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 4-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2592019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).