ethyl 2-octylsulfonyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate

C26H43NO5S — CID 54257605

IUPACethyl 2-octylsulfonyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate
SMILESCCCCCCCCS(=O)(=O)C(Cc1ccc(OCCC2CCCCN2)cc1)C(=O)OCC
InChIInChI=1S/C26H43NO5S/c1-3-5-6-7-8-11-20-33(29,30)25(26(28)31-4-2)21-22-13-15-24(16-14-22)32-19-17-23-12-9-10-18-27-23/h13-16,23,25,27H,3-12,17-21H2,1-2H3
InChIKeyRBEMBRXWDCIIHR-UHFFFAOYSA-N
MW481.70 g/mol
LogP4.85
Rot. Bonds16

About ethyl 2-octylsulfonyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate

ethyl 2-octylsulfonyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate (PubChem CID 54257605) has the molecular formula C26H43NO5S and a molecular weight of 481.70 g/mol. Its IUPAC name is ethyl 2-octylsulfonyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-octylsulfonyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate
PubChem CID54257605
Molecular FormulaC26H43NO5S
Molecular Weight481.70 g/mol
Exact Mass481.29
IUPAC Nameethyl 2-octylsulfonyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate
SMILESCCCCCCCCS(=O)(=O)C(Cc1ccc(OCCC2CCCCN2)cc1)C(=O)OCC
InChIInChI=1S/C26H43NO5S/c1-3-5-6-7-8-11-20-33(29,30)25(26(28)31-4-2)21-22-13-15-24(16-14-22)32-19-17-23-12-9-10-18-27-23/h13-16,23,25,27H,3-12,17-21H2,1-2H3
InChIKeyRBEMBRXWDCIIHR-UHFFFAOYSA-N
XLogP4.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.70
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-octylsulfonyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate 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 ethyl 2-octylsulfonyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate?
The IUPAC name of ethyl 2-octylsulfonyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate (CID 54257605) is ethyl 2-octylsulfonyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 2-octylsulfonyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate?
The canonical SMILES for ethyl 2-octylsulfonyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate is CCCCCCCCS(=O)(=O)C(Cc1ccc(OCCC2CCCCN2)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-octylsulfonyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate?
The InChIKey is RBEMBRXWDCIIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO5S/c1-3-5-6-7-8-11-20-33(29,30)25(26(28)31-4-2)21-22-13-15-24(16-14-22)32-19-17-23-12-9-10-18-27-23/h13-16,23,25,27H,3-12,17-21H2,1-2H3.
What are the key properties of ethyl 2-octylsulfonyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate?
ethyl 2-octylsulfonyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate has a molecular weight of 481.70 g/mol, XLogP of 4.85, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-octylsulfonyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate is sourced from PubChem (CID 54257605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).