[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate

C19H21NO5S — CID 2603479

IUPAC[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIInChI=1S/C19H21NO5S/c1-13-5-7-15(8-6-13)18(21)14(2)25-19(22)16-9-11-17(12-10-16)26(23,24)20(3)4/h5-12,14H,1-4H3/t14-/m1/s1
InChIKeyKMXINTYWVRZGQD-CQSZACIVSA-N
MW375.45 g/mol
LogP2.67
Rot. Bonds6

About [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate (PubChem CID 2603479) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
PubChem CID2603479
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIInChI=1S/C19H21NO5S/c1-13-5-7-15(8-6-13)18(21)14(2)25-19(22)16-9-11-17(12-10-16)26(23,24)20(3)4/h5-12,14H,1-4H3/t14-/m1/s1
InChIKeyKMXINTYWVRZGQD-CQSZACIVSA-N
XLogP2.67
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
[(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
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587922
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 40728613
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8944092
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8944089
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7429419
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553685
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
CID 51980309
(1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate
CID 4573416

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate (CID 2603479) is [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate is Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1.
What is the InChIKey of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate?
The InChIKey is KMXINTYWVRZGQD-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-13-5-7-15(8-6-13)18(21)14(2)25-19(22)16-9-11-17(12-10-16)26(23,24)20(3)4/h5-12,14H,1-4H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate?
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate has a molecular weight of 375.45 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2603479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).