(2-oxo-1,2-diphenylethyl) 4-methyl-3-sulfamoylbenzoate

C22H19NO5S — CID 55427927

IUPAC(2-oxo-1,2-diphenylethyl) 4-methyl-3-sulfamoylbenzoate
SMILESCc1ccc(C(=O)OC(C(=O)c2ccccc2)c2ccccc2)cc1S(N)(=O)=O
InChIInChI=1S/C22H19NO5S/c1-15-12-13-18(14-19(15)29(23,26)27)22(25)28-21(17-10-6-3-7-11-17)20(24)16-8-4-2-5-9-16/h2-14,21H,1H3,(H2,23,26,27)
InChIKeyHHHJYKSKQKZDER-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.42
Rot. Bonds6

About (2-oxo-1,2-diphenylethyl) 4-methyl-3-sulfamoylbenzoate

(2-oxo-1,2-diphenylethyl) 4-methyl-3-sulfamoylbenzoate (PubChem CID 55427927) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is (2-oxo-1,2-diphenylethyl) 4-methyl-3-sulfamoylbenzoate.

Molecular Properties

Compound Name(2-oxo-1,2-diphenylethyl) 4-methyl-3-sulfamoylbenzoate
PubChem CID55427927
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name(2-oxo-1,2-diphenylethyl) 4-methyl-3-sulfamoylbenzoate
SMILESCc1ccc(C(=O)OC(C(=O)c2ccccc2)c2ccccc2)cc1S(N)(=O)=O
InChIInChI=1S/C22H19NO5S/c1-15-12-13-18(14-19(15)29(23,26)27)22(25)28-21(17-10-6-3-7-11-17)20(24)16-8-4-2-5-9-16/h2-14,21H,1H3,(H2,23,26,27)
InChIKeyHHHJYKSKQKZDER-UHFFFAOYSA-N
XLogP3.42
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-methyl-3-sulfamoylbenzoate
CID 46660014
(2-amino-2-oxo-1-phenylethyl) 3,4-dimethyl-5-sulfamoylbenzoate
CID 55492653
(2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate
CID 23738197
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-sulfamoylbenzoate
CID 2714655
(2-oxo-1,2-diphenylethyl) 3,4-dimethoxybenzoate
CID 19132863
(2-oxo-1,2-diphenylethyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 46825504
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methoxy-3-sulfamoylbenzoate
CID 42983370
(2-oxo-1,2-diphenylethyl) 2-chloro-5-sulfamoylbenzoate
CID 42985828
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate
CID 126182621
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793941
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate
CID 46660030
(2-oxo-1,2-diphenylethyl) 6-methylpyridine-3-carboxylate
CID 46552586

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,2-diphenylethyl) 4-methyl-3-sulfamoylbenzoate?
The IUPAC name of (2-oxo-1,2-diphenylethyl) 4-methyl-3-sulfamoylbenzoate (CID 55427927) is (2-oxo-1,2-diphenylethyl) 4-methyl-3-sulfamoylbenzoate.
What is the SMILES notation for (2-oxo-1,2-diphenylethyl) 4-methyl-3-sulfamoylbenzoate?
The canonical SMILES for (2-oxo-1,2-diphenylethyl) 4-methyl-3-sulfamoylbenzoate is Cc1ccc(C(=O)OC(C(=O)c2ccccc2)c2ccccc2)cc1S(N)(=O)=O.
What is the InChIKey of (2-oxo-1,2-diphenylethyl) 4-methyl-3-sulfamoylbenzoate?
The InChIKey is HHHJYKSKQKZDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-15-12-13-18(14-19(15)29(23,26)27)22(25)28-21(17-10-6-3-7-11-17)20(24)16-8-4-2-5-9-16/h2-14,21H,1H3,(H2,23,26,27).
What are the key properties of (2-oxo-1,2-diphenylethyl) 4-methyl-3-sulfamoylbenzoate?
(2-oxo-1,2-diphenylethyl) 4-methyl-3-sulfamoylbenzoate has a molecular weight of 409.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,2-diphenylethyl) 4-methyl-3-sulfamoylbenzoate is sourced from PubChem (CID 55427927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).