(1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate

C18H19NO5S — CID 4573416

IUPAC(1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)c1ccccc1
InChIInChI=1S/C18H19NO5S/c1-13(17(20)14-8-5-4-6-9-14)24-18(21)15-10-7-11-16(12-15)25(22,23)19(2)3/h4-13H,1-3H3
InChIKeyYGSGNONRMYNTDL-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.37
Rot. Bonds6

About (1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate

(1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate (PubChem CID 4573416) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate
PubChem CID4573416
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)c1ccccc1
InChIInChI=1S/C18H19NO5S/c1-13(17(20)14-8-5-4-6-9-14)24-18(21)15-10-7-11-16(12-15)25(22,23)19(2)3/h4-13H,1-3H3
InChIKeyYGSGNONRMYNTDL-UHFFFAOYSA-N
XLogP2.37
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666906
[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 40611767
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7960679
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666637
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666770
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666884
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 7694452
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 46629857
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7960663
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505857
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 30825365
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666790

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate (CID 4573416) is (1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate is CC(OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate?
The InChIKey is YGSGNONRMYNTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-13(17(20)14-8-5-4-6-9-14)24-18(21)15-10-7-11-16(12-15)25(22,23)19(2)3/h4-13H,1-3H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate?
(1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate has a molecular weight of 361.42 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 4573416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).