[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate

C19H21ClN2O6S — CID 2635372

IUPAC[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCOc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl
InChIInChI=1S/C19H21ClN2O6S/c1-12(18(23)21-16-7-5-6-8-17(16)27-4)28-19(24)14-11-13(9-10-15(14)20)29(25,26)22(2)3/h5-12H,1-4H3,(H,21,23)/t12-/m1/s1
InChIKeyZUJXOYXEBPIBGG-GFCCVEGCSA-N
MW440.91 g/mol
LogP2.78
Rot. Bonds7

About [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate

[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate (PubChem CID 2635372) has the molecular formula C19H21ClN2O6S and a molecular weight of 440.91 g/mol. Its IUPAC name is [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
PubChem CID2635372
Molecular FormulaC19H21ClN2O6S
Molecular Weight440.91 g/mol
Exact Mass440.08
IUPAC Name[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCOc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl
InChIInChI=1S/C19H21ClN2O6S/c1-12(18(23)21-16-7-5-6-8-17(16)27-4)28-19(24)14-11-13(9-10-15(14)20)29(25,26)22(2)3/h5-12H,1-4H3,(H,21,23)/t12-/m1/s1
InChIKeyZUJXOYXEBPIBGG-GFCCVEGCSA-N
XLogP2.78
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523838
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 40796867
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 40796868
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523746
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 6915026
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878742
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 2628202
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7811653
[1-(2-acetylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 46629476
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42984811
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 16521809
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 16528277

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate (CID 2635372) is [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate is COc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl.
What is the InChIKey of [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The InChIKey is ZUJXOYXEBPIBGG-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21ClN2O6S/c1-12(18(23)21-16-7-5-6-8-17(16)27-4)28-19(24)14-11-13(9-10-15(14)20)29(25,26)22(2)3/h5-12H,1-4H3,(H,21,23)/t12-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate has a molecular weight of 440.91 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2635372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).