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

C21H25ClN2O5S — CID 6915026

IUPAC[1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OC(C)C(=O)Nc2ccccc2C)c1
InChIInChI=1S/C21H25ClN2O5S/c1-5-24(6-2)30(27,28)16-11-12-18(22)17(13-16)21(26)29-15(4)20(25)23-19-10-8-7-9-14(19)3/h7-13,15H,5-6H2,1-4H3,(H,23,25)
InChIKeyZPZMUPGBDXMCAJ-UHFFFAOYSA-N
MW452.96 g/mol
LogP3.86
Rot. Bonds8

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

[1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate (PubChem CID 6915026) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is [1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
PubChem CID6915026
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Name[1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OC(C)C(=O)Nc2ccccc2C)c1
InChIInChI=1S/C21H25ClN2O5S/c1-5-24(6-2)30(27,28)16-11-12-18(22)17(13-16)21(26)29-15(4)20(25)23-19-10-8-7-9-14(19)3/h7-13,15H,5-6H2,1-4H3,(H,23,25)
InChIKeyZPZMUPGBDXMCAJ-UHFFFAOYSA-N
XLogP3.86
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
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[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
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[1-(dimethylamino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
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1-phenylethyl 2-chloro-5-(diethylsulfamoyl)benzoate
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[1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate
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[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 25357547
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
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[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate?
The IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate (CID 6915026) is [1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate?
The canonical SMILES for [1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OC(C)C(=O)Nc2ccccc2C)c1.
What is the InChIKey of [1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate?
The InChIKey is ZPZMUPGBDXMCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-5-24(6-2)30(27,28)16-11-12-18(22)17(13-16)21(26)29-15(4)20(25)23-19-10-8-7-9-14(19)3/h7-13,15H,5-6H2,1-4H3,(H,23,25).
What are the key properties of [1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate?
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate has a molecular weight of 452.96 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 6915026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).