[1-(4-hydroxy-3-methylphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl] methanesulfonate

C22H29NO5S — CID 142636494

IUPAC[1-(4-hydroxy-3-methylphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl] methanesulfonate
SMILESCc1cc(C(OS(C)(=O)=O)C(C)N2CCC(O)(c3ccccc3)CC2)ccc1O
InChIInChI=1S/C22H29NO5S/c1-16-15-18(9-10-20(16)24)21(28-29(3,26)27)17(2)23-13-11-22(25,12-14-23)19-7-5-4-6-8-19/h4-10,15,17,21,24-25H,11-14H2,1-3H3
InChIKeyGURQDSZLDCPAIY-UHFFFAOYSA-N
MW419.54 g/mol
LogP3.09
Rot. Bonds6

About [1-(4-hydroxy-3-methylphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl] methanesulfonate

[1-(4-hydroxy-3-methylphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl] methanesulfonate (PubChem CID 142636494) has the molecular formula C22H29NO5S and a molecular weight of 419.54 g/mol. Its IUPAC name is [1-(4-hydroxy-3-methylphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl] methanesulfonate.

Molecular Properties

Compound Name[1-(4-hydroxy-3-methylphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl] methanesulfonate
PubChem CID142636494
Molecular FormulaC22H29NO5S
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC Name[1-(4-hydroxy-3-methylphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl] methanesulfonate
SMILESCc1cc(C(OS(C)(=O)=O)C(C)N2CCC(O)(c3ccccc3)CC2)ccc1O
InChIInChI=1S/C22H29NO5S/c1-16-15-18(9-10-20(16)24)21(28-29(3,26)27)17(2)23-13-11-22(25,12-14-23)19-7-5-4-6-8-19/h4-10,15,17,21,24-25H,11-14H2,1-3H3
InChIKeyGURQDSZLDCPAIY-UHFFFAOYSA-N
XLogP3.09
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [1-(4-hydroxy-3-methylphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid
CID 97191995
1-[1-(3,5-difluoro-4-hydroxyphenyl)-1-hydroxypropan-2-yl]-4-phenylpiperidin-4-ol
CID 21186599
2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-2-methylphenyl)acetic acid
CID 72907311
1-methylsulfonyl-4-phenylpiperidin-4-ol
CID 90920425
(2R)-2-(3,4-dimethoxyphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
CID 97189870
1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-phenylpyrrolidin-3-ol
CID 70057699
4-[1-hydroxy-2-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-2-methylphenol
CID 110183923
1-[1-(3-fluoro-4-hydroxyphenyl)-1-hydroxypropan-2-yl]-4-(4-fluorophenyl)piperidin-4-ol
CID 73195170
4-[(4-methoxyphenyl)-phenylmethyl]-2-methylphenol
CID 10804464
1-[1-[amino(methyl)amino]ethyl]-4-phenylpiperidin-4-ol
CID 57010939
1-(4-methoxyphenyl)sulfonyl-4-phenylazepan-4-ol
CID 25192455
[4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 3-(3-aminopentan-3-yl)benzoate
CID 67712712

Frequently Asked Questions

What is the IUPAC name of [1-(4-hydroxy-3-methylphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl] methanesulfonate?
The IUPAC name of [1-(4-hydroxy-3-methylphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl] methanesulfonate (CID 142636494) is [1-(4-hydroxy-3-methylphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl] methanesulfonate.
What is the SMILES notation for [1-(4-hydroxy-3-methylphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl] methanesulfonate?
The canonical SMILES for [1-(4-hydroxy-3-methylphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl] methanesulfonate is Cc1cc(C(OS(C)(=O)=O)C(C)N2CCC(O)(c3ccccc3)CC2)ccc1O.
What is the InChIKey of [1-(4-hydroxy-3-methylphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl] methanesulfonate?
The InChIKey is GURQDSZLDCPAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5S/c1-16-15-18(9-10-20(16)24)21(28-29(3,26)27)17(2)23-13-11-22(25,12-14-23)19-7-5-4-6-8-19/h4-10,15,17,21,24-25H,11-14H2,1-3H3.
What are the key properties of [1-(4-hydroxy-3-methylphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl] methanesulfonate?
[1-(4-hydroxy-3-methylphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl] methanesulfonate has a molecular weight of 419.54 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-hydroxy-3-methylphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl] methanesulfonate is sourced from PubChem (CID 142636494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).