[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate

C21H25NO5S — CID 7960679

IUPAC[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate
SMILESCc1cc(C)c(C(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1C
InChIInChI=1S/C21H25NO5S/c1-13-10-15(3)19(11-14(13)2)20(23)16(4)27-21(24)17-8-7-9-18(12-17)28(25,26)22(5)6/h7-12,16H,1-6H3/t16-/m1/s1
InChIKeyFQYOSIWHMIDHCG-MRXNPFEDSA-N
MW403.50 g/mol
LogP3.29
Rot. Bonds6

About [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate

[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 7960679) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate
PubChem CID7960679
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate
SMILESCc1cc(C)c(C(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1C
InChIInChI=1S/C21H25NO5S/c1-13-10-15(3)19(11-14(13)2)20(23)16(4)27-21(24)17-8-7-9-18(12-17)28(25,26)22(5)6/h7-12,16H,1-6H3/t16-/m1/s1
InChIKeyFQYOSIWHMIDHCG-MRXNPFEDSA-N
XLogP3.29
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate
CID 4573416
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666906
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 7970099
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666637
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666884
[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 40611767
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 46629857
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666770
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753604
(2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 3946899
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 7694452
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 2603479

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate (CID 7960679) is [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate is Cc1cc(C)c(C(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1C.
What is the InChIKey of [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is FQYOSIWHMIDHCG-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-13-10-15(3)19(11-14(13)2)20(23)16(4)27-21(24)17-8-7-9-18(12-17)28(25,26)22(5)6/h7-12,16H,1-6H3/t16-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate?
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 403.50 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 7960679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).