[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate

C25H25NO5S — CID 2587922

IUPAC[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H25NO5S/c1-4-26(22-8-6-5-7-9-22)32(29,30)23-16-14-21(15-17-23)25(28)31-19(3)24(27)20-12-10-18(2)11-13-20/h5-17,19H,4H2,1-3H3/t19-/m0/s1
InChIKeyVTJSBSQDMRAFJU-IBGZPJMESA-N
MW451.54 g/mol
LogP4.64
Rot. Bonds8

About [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate (PubChem CID 2587922) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate
PubChem CID2587922
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H25NO5S/c1-4-26(22-8-6-5-7-9-22)32(29,30)23-16-14-21(15-17-23)25(28)31-19(3)24(27)20-12-10-18(2)11-13-20/h5-17,19H,4H2,1-3H3/t19-/m0/s1
InChIKeyVTJSBSQDMRAFJU-IBGZPJMESA-N
XLogP4.64
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598698
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 2603479
[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 40611767
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943815
benzyl 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 16532328
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7429419
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 8705344
[2-oxo-2-(propan-2-ylamino)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587769
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587724
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 4281830
(3,4-dimethylphenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2683510
4-methyl-N-[(2R)-1-oxo-1-phenylpropan-2-yl]-N-phenylbenzenesulfonamide
CID 92534233

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate (CID 2587922) is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
The InChIKey is VTJSBSQDMRAFJU-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25NO5S/c1-4-26(22-8-6-5-7-9-22)32(29,30)23-16-14-21(15-17-23)25(28)31-19(3)24(27)20-12-10-18(2)11-13-20/h5-17,19H,4H2,1-3H3/t19-/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate has a molecular weight of 451.54 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2587922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).