2-(benzylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

C26H35NO5S — CID 19751734

IUPAC2-(benzylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccccc1OCCCCC1CCNCC1)CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C26H35NO5S/c28-26(29)24(20-33(30,31)19-22-9-2-1-3-10-22)18-23-11-4-5-12-25(23)32-17-7-6-8-21-13-15-27-16-14-21/h1-5,9-12,21,24,27H,6-8,13-20H2,(H,28,29)
InChIKeyOLCAKZRSYGCAQJ-UHFFFAOYSA-N
MW473.64 g/mol
LogP4.09
Rot. Bonds13

About 2-(benzylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

2-(benzylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (PubChem CID 19751734) has the molecular formula C26H35NO5S and a molecular weight of 473.64 g/mol. Its IUPAC name is 2-(benzylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(benzylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
PubChem CID19751734
Molecular FormulaC26H35NO5S
Molecular Weight473.64 g/mol
Exact Mass473.22
IUPAC Name2-(benzylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccccc1OCCCCC1CCNCC1)CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C26H35NO5S/c28-26(29)24(20-33(30,31)19-22-9-2-1-3-10-22)18-23-11-4-5-12-25(23)32-17-7-6-8-21-13-15-27-16-14-21/h1-5,9-12,21,24,27H,6-8,13-20H2,(H,28,29)
InChIKeyOLCAKZRSYGCAQJ-UHFFFAOYSA-N
XLogP4.09
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 54.09
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-(benzylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The IUPAC name of 2-(benzylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (CID 19751734) is 2-(benzylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-(benzylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The canonical SMILES for 2-(benzylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is O=C(O)C(Cc1ccccc1OCCCCC1CCNCC1)CS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-(benzylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The InChIKey is OLCAKZRSYGCAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO5S/c28-26(29)24(20-33(30,31)19-22-9-2-1-3-10-22)18-23-11-4-5-12-25(23)32-17-7-6-8-21-13-15-27-16-14-21/h1-5,9-12,21,24,27H,6-8,13-20H2,(H,28,29).
What are the key properties of 2-(benzylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
2-(benzylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid has a molecular weight of 473.64 g/mol, XLogP of 4.09, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is sourced from PubChem (CID 19751734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).