[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate

C18H19NO5S — CID 40611767

IUPAC[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C18H19NO5S/c1-13(17(20)14-7-5-4-6-8-14)24-18(21)15-9-11-16(12-10-15)25(22,23)19(2)3/h4-13H,1-3H3/t13-/m0/s1
InChIKeyBOXDQEUGAKHPAS-ZDUSSCGKSA-N
MW361.42 g/mol
LogP2.37
Rot. Bonds6

About [(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate

[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate (PubChem CID 40611767) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is [(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate
PubChem CID40611767
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C18H19NO5S/c1-13(17(20)14-7-5-4-6-8-14)24-18(21)15-9-11-16(12-10-15)25(22,23)19(2)3/h4-13H,1-3H3/t13-/m0/s1
InChIKeyBOXDQEUGAKHPAS-ZDUSSCGKSA-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

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 2603479
(1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate
CID 4573416
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598698
(1-amino-1-oxopropan-2-yl) 4-(dimethylsulfamoyl)benzoate
CID 46789274
(1-oxo-1-phenylpropan-2-yl) 4-(difluoromethylsulfonyl)benzoate
CID 16577929
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 46789221
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666906
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8944089
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8944092
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943815
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587922
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate (CID 40611767) is [(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate is C[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate?
The InChIKey is BOXDQEUGAKHPAS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-13(17(20)14-7-5-4-6-8-14)24-18(21)15-9-11-16(12-10-15)25(22,23)19(2)3/h4-13H,1-3H3/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate?
[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(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 [(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 40611767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).