3-[1-(2,4-dichlorophenyl)ethylsulfamoyl]propanoic acid

C11H13Cl2NO4S — CID 43095049

IUPAC3-[1-(2,4-dichlorophenyl)ethylsulfamoyl]propanoic acid
SMILESCC(NS(=O)(=O)CCC(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H13Cl2NO4S/c1-7(9-3-2-8(12)6-10(9)13)14-19(17,18)5-4-11(15)16/h2-3,6-7,14H,4-5H2,1H3,(H,15,16)
InChIKeyXFKGGUHJJRFINS-UHFFFAOYSA-N
MW326.20 g/mol
LogP2.45
Rot. Bonds6

About 3-[1-(2,4-dichlorophenyl)ethylsulfamoyl]propanoic acid

3-[1-(2,4-dichlorophenyl)ethylsulfamoyl]propanoic acid (PubChem CID 43095049) has the molecular formula C11H13Cl2NO4S and a molecular weight of 326.20 g/mol. Its IUPAC name is 3-[1-(2,4-dichlorophenyl)ethylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,4-dichlorophenyl)ethylsulfamoyl]propanoic acid
PubChem CID43095049
Molecular FormulaC11H13Cl2NO4S
Molecular Weight326.20 g/mol
Exact Mass324.99
IUPAC Name3-[1-(2,4-dichlorophenyl)ethylsulfamoyl]propanoic acid
SMILESCC(NS(=O)(=O)CCC(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H13Cl2NO4S/c1-7(9-3-2-8(12)6-10(9)13)14-19(17,18)5-4-11(15)16/h2-3,6-7,14H,4-5H2,1H3,(H,15,16)
InChIKeyXFKGGUHJJRFINS-UHFFFAOYSA-N
XLogP2.45
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,4-dichlorophenyl)ethyl]ethanesulfonamide
CID 47108536
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-methoxyethanesulfonamide
CID 95762229
N-[1-(2,4-dichlorophenyl)ethyl]-3-(propylamino)propane-1-sulfonamide
CID 106031101
3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
CID 61184371
3-[1-(2-methoxyphenyl)ethylsulfamoyl]propanoic acid
CID 43361900
4-[1-(2,4-dichlorophenyl)ethyl-propan-2-ylamino]butanoic acid
CID 65058438
methyl 3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]sulfamoyl]benzoate
CID 31761098
N-[1-(2,4-dichlorophenyl)ethyl]-2-propan-2-ylsulfonylpropanamide
CID 55965610
3-[1-(furan-2-yl)ethylsulfamoyl]propanoic acid
CID 43535671
1-(2,4-dichlorophenyl)-N-(2-propan-2-ylsulfonylethyl)ethanamine
CID 103864785
N'-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-[(1R)-1-phenylethyl]butanediamide
CID 97088981
N'-[(1R)-1-(2,4-dichlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]butanediamide
CID 97088982

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dichlorophenyl)ethylsulfamoyl]propanoic acid?
The IUPAC name of 3-[1-(2,4-dichlorophenyl)ethylsulfamoyl]propanoic acid (CID 43095049) is 3-[1-(2,4-dichlorophenyl)ethylsulfamoyl]propanoic acid.
What is the SMILES notation for 3-[1-(2,4-dichlorophenyl)ethylsulfamoyl]propanoic acid?
The canonical SMILES for 3-[1-(2,4-dichlorophenyl)ethylsulfamoyl]propanoic acid is CC(NS(=O)(=O)CCC(=O)O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[1-(2,4-dichlorophenyl)ethylsulfamoyl]propanoic acid?
The InChIKey is XFKGGUHJJRFINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO4S/c1-7(9-3-2-8(12)6-10(9)13)14-19(17,18)5-4-11(15)16/h2-3,6-7,14H,4-5H2,1H3,(H,15,16).
What are the key properties of 3-[1-(2,4-dichlorophenyl)ethylsulfamoyl]propanoic acid?
3-[1-(2,4-dichlorophenyl)ethylsulfamoyl]propanoic acid has a molecular weight of 326.20 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dichlorophenyl)ethylsulfamoyl]propanoic acid is sourced from PubChem (CID 43095049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).