[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylpropanoate

C19H21ClN2O5S — CID 3565730

IUPAC[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylpropanoate
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CCc2ccccc2)ccc1Cl
InChIInChI=1S/C19H21ClN2O5S/c1-22(2)28(25,26)17-12-15(9-10-16(17)20)21-18(23)13-27-19(24)11-8-14-6-4-3-5-7-14/h3-7,9-10,12H,8,11,13H2,1-2H3,(H,21,23)
InChIKeyNOYOOWGHHHTICC-UHFFFAOYSA-N
MW424.91 g/mol
LogP2.70
Rot. Bonds8

About [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylpropanoate

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylpropanoate (PubChem CID 3565730) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylpropanoate
PubChem CID3565730
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylpropanoate
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CCc2ccccc2)ccc1Cl
InChIInChI=1S/C19H21ClN2O5S/c1-22(2)28(25,26)17-12-15(9-10-16(17)20)21-18(23)13-27-19(24)11-8-14-6-4-3-5-7-14/h3-7,9-10,12H,8,11,13H2,1-2H3,(H,21,23)
InChIKeyNOYOOWGHHHTICC-UHFFFAOYSA-N
XLogP2.70
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylpropanoate?
The IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylpropanoate (CID 3565730) is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylpropanoate.
What is the SMILES notation for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylpropanoate?
The canonical SMILES for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylpropanoate is CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CCc2ccccc2)ccc1Cl.
What is the InChIKey of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylpropanoate?
The InChIKey is NOYOOWGHHHTICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-22(2)28(25,26)17-12-15(9-10-16(17)20)21-18(23)13-27-19(24)11-8-14-6-4-3-5-7-14/h3-7,9-10,12H,8,11,13H2,1-2H3,(H,21,23).
What are the key properties of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylpropanoate?
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylpropanoate has a molecular weight of 424.91 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylpropanoate is sourced from PubChem (CID 3565730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).