3-[1-(3-chlorophenyl)propan-2-ylsulfamoyl]propanoic acid

C12H16ClNO4S — CID 43709697

IUPAC3-[1-(3-chlorophenyl)propan-2-ylsulfamoyl]propanoic acid
SMILESCC(Cc1cccc(Cl)c1)NS(=O)(=O)CCC(=O)O
InChIInChI=1S/C12H16ClNO4S/c1-9(7-10-3-2-4-11(13)8-10)14-19(17,18)6-5-12(15)16/h2-4,8-9,14H,5-7H2,1H3,(H,15,16)
InChIKeyDIGGPMOVOHQHHR-UHFFFAOYSA-N
MW305.78 g/mol
LogP1.67
Rot. Bonds7

About 3-[1-(3-chlorophenyl)propan-2-ylsulfamoyl]propanoic acid

3-[1-(3-chlorophenyl)propan-2-ylsulfamoyl]propanoic acid (PubChem CID 43709697) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 3-[1-(3-chlorophenyl)propan-2-ylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-chlorophenyl)propan-2-ylsulfamoyl]propanoic acid
PubChem CID43709697
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name3-[1-(3-chlorophenyl)propan-2-ylsulfamoyl]propanoic acid
SMILESCC(Cc1cccc(Cl)c1)NS(=O)(=O)CCC(=O)O
InChIInChI=1S/C12H16ClNO4S/c1-9(7-10-3-2-4-11(13)8-10)14-19(17,18)6-5-12(15)16/h2-4,8-9,14H,5-7H2,1H3,(H,15,16)
InChIKeyDIGGPMOVOHQHHR-UHFFFAOYSA-N
XLogP1.67
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chlorophenyl)propan-2-ylsulfamoyl]propanoic acid?
The IUPAC name of 3-[1-(3-chlorophenyl)propan-2-ylsulfamoyl]propanoic acid (CID 43709697) is 3-[1-(3-chlorophenyl)propan-2-ylsulfamoyl]propanoic acid.
What is the SMILES notation for 3-[1-(3-chlorophenyl)propan-2-ylsulfamoyl]propanoic acid?
The canonical SMILES for 3-[1-(3-chlorophenyl)propan-2-ylsulfamoyl]propanoic acid is CC(Cc1cccc(Cl)c1)NS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[1-(3-chlorophenyl)propan-2-ylsulfamoyl]propanoic acid?
The InChIKey is DIGGPMOVOHQHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-9(7-10-3-2-4-11(13)8-10)14-19(17,18)6-5-12(15)16/h2-4,8-9,14H,5-7H2,1H3,(H,15,16).
What are the key properties of 3-[1-(3-chlorophenyl)propan-2-ylsulfamoyl]propanoic acid?
3-[1-(3-chlorophenyl)propan-2-ylsulfamoyl]propanoic acid has a molecular weight of 305.78 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chlorophenyl)propan-2-ylsulfamoyl]propanoic acid is sourced from PubChem (CID 43709697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).