[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] propanoate

C13H17ClN2O5S — CID 5223314

IUPAC[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl
InChIInChI=1S/C13H17ClN2O5S/c1-4-13(18)21-8-12(17)15-11-7-9(5-6-10(11)14)22(19,20)16(2)3/h5-7H,4,8H2,1-3H3,(H,15,17)
InChIKeyCPYWIBMZNMFDMY-UHFFFAOYSA-N
MW348.81 g/mol
LogP1.48
Rot. Bonds6

About [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] propanoate

[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] propanoate (PubChem CID 5223314) has the molecular formula C13H17ClN2O5S and a molecular weight of 348.81 g/mol. Its IUPAC name is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] propanoate
PubChem CID5223314
Molecular FormulaC13H17ClN2O5S
Molecular Weight348.81 g/mol
Exact Mass348.05
IUPAC Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl
InChIInChI=1S/C13H17ClN2O5S/c1-4-13(18)21-8-12(17)15-11-7-9(5-6-10(11)14)22(19,20)16(2)3/h5-7H,4,8H2,1-3H3,(H,15,17)
InChIKeyCPYWIBMZNMFDMY-UHFFFAOYSA-N
XLogP1.48
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] propanoate?
The IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] propanoate (CID 5223314) is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl.
What is the InChIKey of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] propanoate?
The InChIKey is CPYWIBMZNMFDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5S/c1-4-13(18)21-8-12(17)15-11-7-9(5-6-10(11)14)22(19,20)16(2)3/h5-7H,4,8H2,1-3H3,(H,15,17).
What are the key properties of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] propanoate?
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] propanoate has a molecular weight of 348.81 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] propanoate is sourced from PubChem (CID 5223314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).