4-[1-(4-phenylbutyl)piperidin-3-yl]sulfonylphenol

C21H27NO3S — CID 11222559

IUPAC4-[1-(4-phenylbutyl)piperidin-3-yl]sulfonylphenol
SMILESO=S(=O)(c1ccc(O)cc1)C1CCCN(CCCCc2ccccc2)C1
InChIInChI=1S/C21H27NO3S/c23-19-11-13-20(14-12-19)26(24,25)21-10-6-16-22(17-21)15-5-4-9-18-7-2-1-3-8-18/h1-3,7-8,11-14,21,23H,4-6,9-10,15-17H2
InChIKeyXQFBLETVLLEFKZ-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.65
Rot. Bonds7

About 4-[1-(4-phenylbutyl)piperidin-3-yl]sulfonylphenol

4-[1-(4-phenylbutyl)piperidin-3-yl]sulfonylphenol (PubChem CID 11222559) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 4-[1-(4-phenylbutyl)piperidin-3-yl]sulfonylphenol.

Molecular Properties

Compound Name4-[1-(4-phenylbutyl)piperidin-3-yl]sulfonylphenol
PubChem CID11222559
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name4-[1-(4-phenylbutyl)piperidin-3-yl]sulfonylphenol
SMILESO=S(=O)(c1ccc(O)cc1)C1CCCN(CCCCc2ccccc2)C1
InChIInChI=1S/C21H27NO3S/c23-19-11-13-20(14-12-19)26(24,25)21-10-6-16-22(17-21)15-5-4-9-18-7-2-1-3-8-18/h1-3,7-8,11-14,21,23H,4-6,9-10,15-17H2
InChIKeyXQFBLETVLLEFKZ-UHFFFAOYSA-N
XLogP3.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
CID 171328429
azepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone
CID 2930874
N-[(4-hydroxyphenyl)methyl]-N-[4-[3-(3-hydroxypiperidin-1-yl)propyl]phenyl]benzenesulfonamide
CID 90816070
3-methoxy-1-(4-phenylbutyl)piperidine
CID 137341272
N'-hydroxy-1-(4-phenylbutyl)piperidine-3-carboximidamide
CID 114333754
[(3S)-1-(3-phenylpropyl)piperidin-3-yl]methanol
CID 10966412
1-(4-phenylbutyl)azetidin-3-ol
CID 114334514
3-(benzenesulfonyl)piperidine-1-carboxylic acid
CID 91356890
4-oxo-4-phenyl-N-[1-(3-phenylpropyl)piperidin-3-yl]butanamide
CID 56702621
(3S,4R)-4-hydroxy-1-(4-phenylbutyl)piperidine-3-carboxylic acid
CID 135107489
[(3R)-1-(3-phenylpropyl)pyrrolidin-3-yl]carbamic acid
CID 154457780
[(3S)-1-(4-phenylbutyl)pyrrolidin-3-yl]methanol
CID 129380566

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-phenylbutyl)piperidin-3-yl]sulfonylphenol?
The IUPAC name of 4-[1-(4-phenylbutyl)piperidin-3-yl]sulfonylphenol (CID 11222559) is 4-[1-(4-phenylbutyl)piperidin-3-yl]sulfonylphenol.
What is the SMILES notation for 4-[1-(4-phenylbutyl)piperidin-3-yl]sulfonylphenol?
The canonical SMILES for 4-[1-(4-phenylbutyl)piperidin-3-yl]sulfonylphenol is O=S(=O)(c1ccc(O)cc1)C1CCCN(CCCCc2ccccc2)C1.
What is the InChIKey of 4-[1-(4-phenylbutyl)piperidin-3-yl]sulfonylphenol?
The InChIKey is XQFBLETVLLEFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c23-19-11-13-20(14-12-19)26(24,25)21-10-6-16-22(17-21)15-5-4-9-18-7-2-1-3-8-18/h1-3,7-8,11-14,21,23H,4-6,9-10,15-17H2.
What are the key properties of 4-[1-(4-phenylbutyl)piperidin-3-yl]sulfonylphenol?
4-[1-(4-phenylbutyl)piperidin-3-yl]sulfonylphenol has a molecular weight of 373.52 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-phenylbutyl)piperidin-3-yl]sulfonylphenol is sourced from PubChem (CID 11222559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).