2-octylsulfonyl-3-[2-(2-piperidin-2-ylethoxy)phenyl]propanoic acid

C24H39NO5S — CID 18431241

IUPAC2-octylsulfonyl-3-[2-(2-piperidin-2-ylethoxy)phenyl]propanoic acid
SMILESCCCCCCCCS(=O)(=O)C(Cc1ccccc1OCCC1CCCCN1)C(=O)O
InChIInChI=1S/C24H39NO5S/c1-2-3-4-5-6-11-18-31(28,29)23(24(26)27)19-20-12-7-8-14-22(20)30-17-15-21-13-9-10-16-25-21/h7-8,12,14,21,23,25H,2-6,9-11,13,15-19H2,1H3,(H,26,27)
InChIKeyACYRYZMJHAJORH-UHFFFAOYSA-N
MW453.65 g/mol
LogP4.37
Rot. Bonds15

About 2-octylsulfonyl-3-[2-(2-piperidin-2-ylethoxy)phenyl]propanoic acid

2-octylsulfonyl-3-[2-(2-piperidin-2-ylethoxy)phenyl]propanoic acid (PubChem CID 18431241) has the molecular formula C24H39NO5S and a molecular weight of 453.65 g/mol. Its IUPAC name is 2-octylsulfonyl-3-[2-(2-piperidin-2-ylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-octylsulfonyl-3-[2-(2-piperidin-2-ylethoxy)phenyl]propanoic acid
PubChem CID18431241
Molecular FormulaC24H39NO5S
Molecular Weight453.65 g/mol
Exact Mass453.25
IUPAC Name2-octylsulfonyl-3-[2-(2-piperidin-2-ylethoxy)phenyl]propanoic acid
SMILESCCCCCCCCS(=O)(=O)C(Cc1ccccc1OCCC1CCCCN1)C(=O)O
InChIInChI=1S/C24H39NO5S/c1-2-3-4-5-6-11-18-31(28,29)23(24(26)27)19-20-12-7-8-14-22(20)30-17-15-21-13-9-10-16-25-21/h7-8,12,14,21,23,25H,2-6,9-11,13,15-19H2,1H3,(H,26,27)
InChIKeyACYRYZMJHAJORH-UHFFFAOYSA-N
XLogP4.37
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-octylsulfonyl-3-[2-(2-piperidin-2-ylethoxy)phenyl]propanoic acid?
The IUPAC name of 2-octylsulfonyl-3-[2-(2-piperidin-2-ylethoxy)phenyl]propanoic acid (CID 18431241) is 2-octylsulfonyl-3-[2-(2-piperidin-2-ylethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-octylsulfonyl-3-[2-(2-piperidin-2-ylethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-octylsulfonyl-3-[2-(2-piperidin-2-ylethoxy)phenyl]propanoic acid is CCCCCCCCS(=O)(=O)C(Cc1ccccc1OCCC1CCCCN1)C(=O)O.
What is the InChIKey of 2-octylsulfonyl-3-[2-(2-piperidin-2-ylethoxy)phenyl]propanoic acid?
The InChIKey is ACYRYZMJHAJORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO5S/c1-2-3-4-5-6-11-18-31(28,29)23(24(26)27)19-20-12-7-8-14-22(20)30-17-15-21-13-9-10-16-25-21/h7-8,12,14,21,23,25H,2-6,9-11,13,15-19H2,1H3,(H,26,27).
What are the key properties of 2-octylsulfonyl-3-[2-(2-piperidin-2-ylethoxy)phenyl]propanoic acid?
2-octylsulfonyl-3-[2-(2-piperidin-2-ylethoxy)phenyl]propanoic acid has a molecular weight of 453.65 g/mol, XLogP of 4.37, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylsulfonyl-3-[2-(2-piperidin-2-ylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 18431241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).