2-[4-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-methoxyphenol

C21H25NO4S — CID 10949089

IUPAC2-[4-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-methoxyphenol
SMILESC=CC1(c2cc(OC)ccc2O)CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H25NO4S/c1-4-21(19-15-17(26-3)7-10-20(19)23)11-13-22(14-12-21)27(24,25)18-8-5-16(2)6-9-18/h4-10,15,23H,1,11-14H2,2-3H3
InChIKeyQXINNVNSMQODCB-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.62
Rot. Bonds5

About 2-[4-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-methoxyphenol

2-[4-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-methoxyphenol (PubChem CID 10949089) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 2-[4-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[4-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-methoxyphenol
PubChem CID10949089
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name2-[4-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-methoxyphenol
SMILESC=CC1(c2cc(OC)ccc2O)CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H25NO4S/c1-4-21(19-15-17(26-3)7-10-20(19)23)11-13-22(14-12-21)27(24,25)18-8-5-16(2)6-9-18/h4-10,15,23H,1,11-14H2,2-3H3
InChIKeyQXINNVNSMQODCB-UHFFFAOYSA-N
XLogP3.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-methoxy-1'-(4-methylphenyl)sulfonylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 95103783
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
(2-hydroxy-4-methylphenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 34231889
8-methoxy-1'-(4-methylphenyl)sulfonylspiro[5,11-dihydrobenzo[b]carbazole-6,4'-piperidine]
CID 70198581
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 57482552
4-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3,4-diol
CID 86242091
8-(4-methoxyphenyl)sulfonyl-4-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46113265
(3S)-5-methoxy-1'-(4-methoxyphenyl)sulfonylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 95103788
1-[8-(4-methoxyphenyl)sulfonyl-8-azaspiro[4.5]decan-3-yl]-3-(4-methylphenyl)propan-2-one
CID 123513875
8-methoxy-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 68627005
8-(2,5-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 16830263

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-methoxyphenol?
The IUPAC name of 2-[4-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-methoxyphenol (CID 10949089) is 2-[4-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-methoxyphenol.
What is the SMILES notation for 2-[4-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-methoxyphenol?
The canonical SMILES for 2-[4-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-methoxyphenol is C=CC1(c2cc(OC)ccc2O)CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 2-[4-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-methoxyphenol?
The InChIKey is QXINNVNSMQODCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-4-21(19-15-17(26-3)7-10-20(19)23)11-13-22(14-12-21)27(24,25)18-8-5-16(2)6-9-18/h4-10,15,23H,1,11-14H2,2-3H3.
What are the key properties of 2-[4-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-methoxyphenol?
2-[4-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-methoxyphenol has a molecular weight of 387.50 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-methoxyphenol is sourced from PubChem (CID 10949089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).