[2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate

C23H21NO6S — CID 16520940

IUPAC[2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
SMILESCOc1ccccc1C(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C23H21NO6S/c1-29-22-13-6-5-12-20(22)21(25)16-30-23(26)18-10-7-11-19(14-18)31(27,28)24-15-17-8-3-2-4-9-17/h2-14,24H,15-16H2,1H3
InChIKeyBOBRDKODNXTREX-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.21
Rot. Bonds9

About [2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate

[2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate (PubChem CID 16520940) has the molecular formula C23H21NO6S and a molecular weight of 439.49 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
PubChem CID16520940
Molecular FormulaC23H21NO6S
Molecular Weight439.49 g/mol
Exact Mass439.11
IUPAC Name[2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
SMILESCOc1ccccc1C(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C23H21NO6S/c1-29-22-13-6-5-12-20(22)21(25)16-30-23(26)18-10-7-11-19(14-18)31(27,28)24-15-17-8-3-2-4-9-17/h2-14,24H,15-16H2,1H3
InChIKeyBOBRDKODNXTREX-UHFFFAOYSA-N
XLogP3.21
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25047077
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2116682
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25038980
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 4554079
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2431315
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 55313269
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2363973
[2-(2-methoxyphenyl)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 16535037
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2096209
pyridin-2-ylmethyl 3-(benzylsulfamoyl)benzoate
CID 18136103
methyl 4-(benzylsulfamoyl)-2-methoxybenzoate
CID 66601229
(1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate
CID 42900603

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate (CID 16520940) is [2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The canonical SMILES for [2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate is COc1ccccc1C(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of [2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The InChIKey is BOBRDKODNXTREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6S/c1-29-22-13-6-5-12-20(22)21(25)16-30-23(26)18-10-7-11-19(14-18)31(27,28)24-15-17-8-3-2-4-9-17/h2-14,24H,15-16H2,1H3.
What are the key properties of [2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
[2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate has a molecular weight of 439.49 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate is sourced from PubChem (CID 16520940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).