[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate

C22H17Cl2NO5S — CID 42003002

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C22H17Cl2NO5S/c1-25(17-7-3-2-4-8-17)31(28,29)18-9-5-6-15(12-18)22(27)30-14-21(26)19-11-10-16(23)13-20(19)24/h2-13H,14H2,1H3
InChIKeyXMAYQYOLDCWHQN-UHFFFAOYSA-N
MW478.35 g/mol
LogP4.86
Rot. Bonds7

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 42003002) has the molecular formula C22H17Cl2NO5S and a molecular weight of 478.35 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID42003002
Molecular FormulaC22H17Cl2NO5S
Molecular Weight478.35 g/mol
Exact Mass477.02
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C22H17Cl2NO5S/c1-25(17-7-3-2-4-8-17)31(28,29)18-9-5-6-15(12-18)22(27)30-14-21(26)19-11-10-16(23)13-20(19)24/h2-13H,14H2,1H3
InChIKeyXMAYQYOLDCWHQN-UHFFFAOYSA-N
XLogP4.86
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577443
[2-(2-methoxyphenyl)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 16535037
[2-(4-methylphenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 32698494
2-chloroprop-2-enyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 27011553
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2407936
[2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577529
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2419733
(2-oxo-2-pyrrolidin-1-ylethyl) 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577860
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2459819
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2586329
[2-oxo-2-(propylamino)ethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 16535046
(4-methylphenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577471

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (CID 42003002) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is XMAYQYOLDCWHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO5S/c1-25(17-7-3-2-4-8-17)31(28,29)18-9-5-6-15(12-18)22(27)30-14-21(26)19-11-10-16(23)13-20(19)24/h2-13H,14H2,1H3.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 478.35 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 42003002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).