4-[2-(3-hydroxybut-3-enyl)piperidin-1-yl]sulfonyl-2,5-dimethylphenol

C17H25NO4S — CID 143858277

IUPAC4-[2-(3-hydroxybut-3-enyl)piperidin-1-yl]sulfonyl-2,5-dimethylphenol
SMILESC=C(O)CCC1CCCCN1S(=O)(=O)c1cc(C)c(O)cc1C
InChIInChI=1S/C17H25NO4S/c1-12-11-17(13(2)10-16(12)20)23(21,22)18-9-5-4-6-15(18)8-7-14(3)19/h10-11,15,19-20H,3-9H2,1-2H3
InChIKeyZHELGIHOQZQGDD-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.40
Rot. Bonds5

About 4-[2-(3-hydroxybut-3-enyl)piperidin-1-yl]sulfonyl-2,5-dimethylphenol

4-[2-(3-hydroxybut-3-enyl)piperidin-1-yl]sulfonyl-2,5-dimethylphenol (PubChem CID 143858277) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 4-[2-(3-hydroxybut-3-enyl)piperidin-1-yl]sulfonyl-2,5-dimethylphenol.

Molecular Properties

Compound Name4-[2-(3-hydroxybut-3-enyl)piperidin-1-yl]sulfonyl-2,5-dimethylphenol
PubChem CID143858277
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name4-[2-(3-hydroxybut-3-enyl)piperidin-1-yl]sulfonyl-2,5-dimethylphenol
SMILESC=C(O)CCC1CCCCN1S(=O)(=O)c1cc(C)c(O)cc1C
InChIInChI=1S/C17H25NO4S/c1-12-11-17(13(2)10-16(12)20)23(21,22)18-9-5-4-6-15(18)8-7-14(3)19/h10-11,15,19-20H,3-9H2,1-2H3
InChIKeyZHELGIHOQZQGDD-UHFFFAOYSA-N
XLogP3.40
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid
CID 57436799
2-hydroxy-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid
CID 61409060
2-[[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid
CID 143657937
2-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]ethanol
CID 60956507
2-(2-chloroethyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine
CID 63397490
2-(2-chloroethyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine
CID 63397489
2-(bromomethyl)-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine
CID 81327929
4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 103833725
1-(5-ethoxy-2,4-dimethylphenyl)sulfonyl-2-ethylpiperidine
CID 66486193
[1-[4-(aminomethyl)-2-methylphenyl]sulfonylpiperidin-2-yl]methanol
CID 106996722
[(2S)-1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212326
5-methyl-4-(2-propylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 83053526

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-hydroxybut-3-enyl)piperidin-1-yl]sulfonyl-2,5-dimethylphenol?
The IUPAC name of 4-[2-(3-hydroxybut-3-enyl)piperidin-1-yl]sulfonyl-2,5-dimethylphenol (CID 143858277) is 4-[2-(3-hydroxybut-3-enyl)piperidin-1-yl]sulfonyl-2,5-dimethylphenol.
What is the SMILES notation for 4-[2-(3-hydroxybut-3-enyl)piperidin-1-yl]sulfonyl-2,5-dimethylphenol?
The canonical SMILES for 4-[2-(3-hydroxybut-3-enyl)piperidin-1-yl]sulfonyl-2,5-dimethylphenol is C=C(O)CCC1CCCCN1S(=O)(=O)c1cc(C)c(O)cc1C.
What is the InChIKey of 4-[2-(3-hydroxybut-3-enyl)piperidin-1-yl]sulfonyl-2,5-dimethylphenol?
The InChIKey is ZHELGIHOQZQGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-12-11-17(13(2)10-16(12)20)23(21,22)18-9-5-4-6-15(18)8-7-14(3)19/h10-11,15,19-20H,3-9H2,1-2H3.
What are the key properties of 4-[2-(3-hydroxybut-3-enyl)piperidin-1-yl]sulfonyl-2,5-dimethylphenol?
4-[2-(3-hydroxybut-3-enyl)piperidin-1-yl]sulfonyl-2,5-dimethylphenol has a molecular weight of 339.46 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-hydroxybut-3-enyl)piperidin-1-yl]sulfonyl-2,5-dimethylphenol is sourced from PubChem (CID 143858277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).