3-butylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoic acid

C23H37NO5S — CID 57150982

IUPAC3-butylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoic acid
SMILESCCCCS(=O)(=O)C(CC(=O)O)Cc1ccccc1OCCCCC1CCNCC1
InChIInChI=1S/C23H37NO5S/c1-2-3-16-30(27,28)21(18-23(25)26)17-20-9-4-5-10-22(20)29-15-7-6-8-19-11-13-24-14-12-19/h4-5,9-10,19,21,24H,2-3,6-8,11-18H2,1H3,(H,25,26)
InChIKeyWKNHVBQBSHOVRN-UHFFFAOYSA-N
MW439.62 g/mol
LogP3.84
Rot. Bonds14

About 3-butylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoic acid

3-butylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoic acid (PubChem CID 57150982) has the molecular formula C23H37NO5S and a molecular weight of 439.62 g/mol. Its IUPAC name is 3-butylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoic acid.

Molecular Properties

Compound Name3-butylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoic acid
PubChem CID57150982
Molecular FormulaC23H37NO5S
Molecular Weight439.62 g/mol
Exact Mass439.24
IUPAC Name3-butylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoic acid
SMILESCCCCS(=O)(=O)C(CC(=O)O)Cc1ccccc1OCCCCC1CCNCC1
InChIInChI=1S/C23H37NO5S/c1-2-3-16-30(27,28)21(18-23(25)26)17-20-9-4-5-10-22(20)29-15-7-6-8-19-11-13-24-14-12-19/h4-5,9-10,19,21,24H,2-3,6-8,11-18H2,1H3,(H,25,26)
InChIKeyWKNHVBQBSHOVRN-UHFFFAOYSA-N
XLogP3.84
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 53.84
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 3-butylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoic acid?
The IUPAC name of 3-butylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoic acid (CID 57150982) is 3-butylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoic acid.
What is the SMILES notation for 3-butylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoic acid?
The canonical SMILES for 3-butylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoic acid is CCCCS(=O)(=O)C(CC(=O)O)Cc1ccccc1OCCCCC1CCNCC1.
What is the InChIKey of 3-butylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoic acid?
The InChIKey is WKNHVBQBSHOVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO5S/c1-2-3-16-30(27,28)21(18-23(25)26)17-20-9-4-5-10-22(20)29-15-7-6-8-19-11-13-24-14-12-19/h4-5,9-10,19,21,24H,2-3,6-8,11-18H2,1H3,(H,25,26).
What are the key properties of 3-butylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoic acid?
3-butylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoic acid has a molecular weight of 439.62 g/mol, XLogP of 3.84, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoic acid is sourced from PubChem (CID 57150982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).