[4-(2-methoxy-2-oxoethyl)phenyl] 4-[methyl(phenyl)sulfamoyl]benzoate

C23H21NO6S — CID 18076744

IUPAC[4-(2-methoxy-2-oxoethyl)phenyl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCOC(=O)Cc1ccc(OC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C23H21NO6S/c1-24(19-6-4-3-5-7-19)31(27,28)21-14-10-18(11-15-21)23(26)30-20-12-8-17(9-13-20)16-22(25)29-2/h3-15H,16H2,1-2H3
InChIKeyFKQBYNZSKCFMGS-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.45
Rot. Bonds7

About [4-(2-methoxy-2-oxoethyl)phenyl] 4-[methyl(phenyl)sulfamoyl]benzoate

[4-(2-methoxy-2-oxoethyl)phenyl] 4-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 18076744) has the molecular formula C23H21NO6S and a molecular weight of 439.49 g/mol. Its IUPAC name is [4-(2-methoxy-2-oxoethyl)phenyl] 4-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[4-(2-methoxy-2-oxoethyl)phenyl] 4-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID18076744
Molecular FormulaC23H21NO6S
Molecular Weight439.49 g/mol
Exact Mass439.11
IUPAC Name[4-(2-methoxy-2-oxoethyl)phenyl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCOC(=O)Cc1ccc(OC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C23H21NO6S/c1-24(19-6-4-3-5-7-19)31(27,28)21-14-10-18(11-15-21)23(26)30-20-12-8-17(9-13-20)16-22(25)29-2/h3-15H,16H2,1-2H3
InChIKeyFKQBYNZSKCFMGS-UHFFFAOYSA-N
XLogP3.45
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.45
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-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate
CID 139645113
[4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate
CID 71904345
2-[4-[methyl(phenyl)sulfamoyl]phenyl]acetic acid
CID 43440325
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 46788854
[4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate
CID 71904341
(2,3,6-trimethylphenyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2592019
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate
CID 4813547
[4-[benzenesulfonyl(methyl)amino]phenyl] 3-(4-methoxyphenyl)propanoate
CID 4815823
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3,4-dimethoxybenzoate
CID 71904208
N,N-dibenzyl-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 126373552
N-benzyl-4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-methylbenzamide
CID 3472525
(4-benzoylphenyl) 4-(diethylsulfamoyl)benzoate
CID 2678971

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxy-2-oxoethyl)phenyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [4-(2-methoxy-2-oxoethyl)phenyl] 4-[methyl(phenyl)sulfamoyl]benzoate (CID 18076744) is [4-(2-methoxy-2-oxoethyl)phenyl] 4-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [4-(2-methoxy-2-oxoethyl)phenyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [4-(2-methoxy-2-oxoethyl)phenyl] 4-[methyl(phenyl)sulfamoyl]benzoate is COC(=O)Cc1ccc(OC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-(2-methoxy-2-oxoethyl)phenyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is FKQBYNZSKCFMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6S/c1-24(19-6-4-3-5-7-19)31(27,28)21-14-10-18(11-15-21)23(26)30-20-12-8-17(9-13-20)16-22(25)29-2/h3-15H,16H2,1-2H3.
What are the key properties of [4-(2-methoxy-2-oxoethyl)phenyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
[4-(2-methoxy-2-oxoethyl)phenyl] 4-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 439.49 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-2-oxoethyl)phenyl] 4-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 18076744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).