[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate

C19H21NO6S — CID 7666906

IUPAC[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C19H21NO6S/c1-13(18(21)14-8-10-16(25-4)11-9-14)26-19(22)15-6-5-7-17(12-15)27(23,24)20(2)3/h5-13H,1-4H3/t13-/m0/s1
InChIKeyCSLPFBDBBGWTFF-ZDUSSCGKSA-N
MW391.45 g/mol
LogP2.37
Rot. Bonds7

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 7666906) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
PubChem CID7666906
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C19H21NO6S/c1-13(18(21)14-8-10-16(25-4)11-9-14)26-19(22)15-6-5-7-17(12-15)27(23,24)20(2)3/h5-13H,1-4H3/t13-/m0/s1
InChIKeyCSLPFBDBBGWTFF-ZDUSSCGKSA-N
XLogP2.37
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate
CID 4573416
[(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
[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 40611767
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate
CID 8011111
propan-2-yl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 18098378
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 55385903
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 7694452
[(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2625925
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666884
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505857

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate (CID 7666906) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate is COc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is CSLPFBDBBGWTFF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-13(18(21)14-8-10-16(25-4)11-9-14)26-19(22)15-6-5-7-17(12-15)27(23,24)20(2)3/h5-13H,1-4H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate?
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 391.45 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 7666906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).