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

C19H21ClN2O5S — CID 2523838

IUPAC[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl
InChIInChI=1S/C19H21ClN2O5S/c1-12-7-5-6-8-17(12)21-18(23)13(2)27-19(24)15-11-14(9-10-16(15)20)28(25,26)22(3)4/h5-11,13H,1-4H3,(H,21,23)/t13-/m1/s1
InChIKeyIUOMSCQONGPYND-CYBMUJFWSA-N
MW424.91 g/mol
LogP3.08
Rot. Bonds6

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

[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate (PubChem CID 2523838) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is [(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
PubChem CID2523838
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Name[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl
InChIInChI=1S/C19H21ClN2O5S/c1-12-7-5-6-8-17(12)21-18(23)13(2)27-19(24)15-11-14(9-10-16(15)20)28(25,26)22(3)4/h5-11,13H,1-4H3,(H,21,23)/t13-/m1/s1
InChIKeyIUOMSCQONGPYND-CYBMUJFWSA-N
XLogP3.08
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 6915026
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2635372
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 25357547
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 16528277
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523746
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 16523214
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878742
[1-(2-acetylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 46629476
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 16521809
[(2R)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7825202
[(2S)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7825203
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 16531533

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of [(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate (CID 2523838) is [(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate is Cc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl.
What is the InChIKey of [(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The InChIKey is IUOMSCQONGPYND-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-12-7-5-6-8-17(12)21-18(23)13(2)27-19(24)15-11-14(9-10-16(15)20)28(25,26)22(3)4/h5-11,13H,1-4H3,(H,21,23)/t13-/m1/s1.
What are the key properties of [(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate has a molecular weight of 424.91 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2523838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).