2-(2-propylsulfonylanilino)hexanoic acid

C15H23NO4S — CID 43470254

IUPAC2-(2-propylsulfonylanilino)hexanoic acid
SMILESCCCCC(Nc1ccccc1S(=O)(=O)CCC)C(=O)O
InChIInChI=1S/C15H23NO4S/c1-3-5-8-13(15(17)18)16-12-9-6-7-10-14(12)21(19,20)11-4-2/h6-7,9-10,13,16H,3-5,8,11H2,1-2H3,(H,17,18)
InChIKeyOSRPAPYBCOYRDL-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.93
Rot. Bonds9

About 2-(2-propylsulfonylanilino)hexanoic acid

2-(2-propylsulfonylanilino)hexanoic acid (PubChem CID 43470254) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-(2-propylsulfonylanilino)hexanoic acid.

Molecular Properties

Compound Name2-(2-propylsulfonylanilino)hexanoic acid
PubChem CID43470254
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name2-(2-propylsulfonylanilino)hexanoic acid
SMILESCCCCC(Nc1ccccc1S(=O)(=O)CCC)C(=O)O
InChIInChI=1S/C15H23NO4S/c1-3-5-8-13(15(17)18)16-12-9-6-7-10-14(12)21(19,20)11-4-2/h6-7,9-10,13,16H,3-5,8,11H2,1-2H3,(H,17,18)
InChIKeyOSRPAPYBCOYRDL-UHFFFAOYSA-N
XLogP2.93
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(2-propylsulfonylanilino)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-propylsulfonylanilino)hexanoic acid?
The IUPAC name of 2-(2-propylsulfonylanilino)hexanoic acid (CID 43470254) is 2-(2-propylsulfonylanilino)hexanoic acid.
What is the SMILES notation for 2-(2-propylsulfonylanilino)hexanoic acid?
The canonical SMILES for 2-(2-propylsulfonylanilino)hexanoic acid is CCCCC(Nc1ccccc1S(=O)(=O)CCC)C(=O)O.
What is the InChIKey of 2-(2-propylsulfonylanilino)hexanoic acid?
The InChIKey is OSRPAPYBCOYRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-3-5-8-13(15(17)18)16-12-9-6-7-10-14(12)21(19,20)11-4-2/h6-7,9-10,13,16H,3-5,8,11H2,1-2H3,(H,17,18).
What are the key properties of 2-(2-propylsulfonylanilino)hexanoic acid?
2-(2-propylsulfonylanilino)hexanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propylsulfonylanilino)hexanoic acid is sourced from PubChem (CID 43470254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).