3-(2-propylsulfonylanilino)butanoic acid

C13H19NO4S — CID 43453614

IUPAC3-(2-propylsulfonylanilino)butanoic acid
SMILESCCCS(=O)(=O)c1ccccc1NC(C)CC(=O)O
InChIInChI=1S/C13H19NO4S/c1-3-8-19(17,18)12-7-5-4-6-11(12)14-10(2)9-13(15)16/h4-7,10,14H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyFHSHHIPZPAJHIT-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.15
Rot. Bonds7

About 3-(2-propylsulfonylanilino)butanoic acid

3-(2-propylsulfonylanilino)butanoic acid (PubChem CID 43453614) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-(2-propylsulfonylanilino)butanoic acid.

Molecular Properties

Compound Name3-(2-propylsulfonylanilino)butanoic acid
PubChem CID43453614
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name3-(2-propylsulfonylanilino)butanoic acid
SMILESCCCS(=O)(=O)c1ccccc1NC(C)CC(=O)O
InChIInChI=1S/C13H19NO4S/c1-3-8-19(17,18)12-7-5-4-6-11(12)14-10(2)9-13(15)16/h4-7,10,14H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyFHSHHIPZPAJHIT-UHFFFAOYSA-N
XLogP2.15
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-propylsulfonylanilino)butanoic acid?
The IUPAC name of 3-(2-propylsulfonylanilino)butanoic acid (CID 43453614) is 3-(2-propylsulfonylanilino)butanoic acid.
What is the SMILES notation for 3-(2-propylsulfonylanilino)butanoic acid?
The canonical SMILES for 3-(2-propylsulfonylanilino)butanoic acid is CCCS(=O)(=O)c1ccccc1NC(C)CC(=O)O.
What is the InChIKey of 3-(2-propylsulfonylanilino)butanoic acid?
The InChIKey is FHSHHIPZPAJHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-3-8-19(17,18)12-7-5-4-6-11(12)14-10(2)9-13(15)16/h4-7,10,14H,3,8-9H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-propylsulfonylanilino)butanoic acid?
3-(2-propylsulfonylanilino)butanoic acid has a molecular weight of 285.37 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propylsulfonylanilino)butanoic acid is sourced from PubChem (CID 43453614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).