[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate

C18H18ClNO5S — CID 7975012

IUPAC[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H18ClNO5S/c1-11-4-6-13(7-5-11)17(21)12(2)25-18(22)15-10-14(8-9-16(15)19)26(23,24)20-3/h4-10,12,20H,1-3H3/t12-/m0/s1
InChIKeyXTNZIGFFYGVXFN-LBPRGKRZSA-N
MW395.86 g/mol
LogP2.98
Rot. Bonds6

About [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate (PubChem CID 7975012) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
PubChem CID7975012
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H18ClNO5S/c1-11-4-6-13(7-5-11)17(21)12(2)25-18(22)15-10-14(8-9-16(15)19)26(23,24)20-3/h4-10,12,20H,1-3H3/t12-/m0/s1
InChIKeyXTNZIGFFYGVXFN-LBPRGKRZSA-N
XLogP2.98
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18127630
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104179
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 2631195
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-5-(methylsulfamoyl)benzoate
CID 43050802
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993927
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 8988481
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467961
[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 42985997
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975082
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524474
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7429419
[2-(4-fluorophenyl)-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975123

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate (CID 7975012) is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)c2ccc(C)cc2)c1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate?
The InChIKey is XTNZIGFFYGVXFN-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-11-4-6-13(7-5-11)17(21)12(2)25-18(22)15-10-14(8-9-16(15)19)26(23,24)20-3/h4-10,12,20H,1-3H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate?
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate has a molecular weight of 395.86 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 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] 2-chloro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 7975012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).