4-[2-(4-methoxyphenyl)ethynyl]-1-(4-methylphenyl)sulfonylpiperidine

C21H23NO3S — CID 162402019

IUPAC4-[2-(4-methoxyphenyl)ethynyl]-1-(4-methylphenyl)sulfonylpiperidine
SMILESCOc1ccc(C#CC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H23NO3S/c1-17-3-11-21(12-4-17)26(23,24)22-15-13-19(14-16-22)6-5-18-7-9-20(25-2)10-8-18/h3-4,7-12,19H,13-16H2,1-2H3
InChIKeyHXACCXYYIRTGLV-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.46
Rot. Bonds3

About 4-[2-(4-methoxyphenyl)ethynyl]-1-(4-methylphenyl)sulfonylpiperidine

4-[2-(4-methoxyphenyl)ethynyl]-1-(4-methylphenyl)sulfonylpiperidine (PubChem CID 162402019) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)ethynyl]-1-(4-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)ethynyl]-1-(4-methylphenyl)sulfonylpiperidine
PubChem CID162402019
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name4-[2-(4-methoxyphenyl)ethynyl]-1-(4-methylphenyl)sulfonylpiperidine
SMILESCOc1ccc(C#CC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H23NO3S/c1-17-3-11-21(12-4-17)26(23,24)22-15-13-19(14-16-22)6-5-18-7-9-20(25-2)10-8-18/h3-4,7-12,19H,13-16H2,1-2H3
InChIKeyHXACCXYYIRTGLV-UHFFFAOYSA-N
XLogP3.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 57482552
4-(4-methoxyphenyl)sulfonyl-1-[4-(4-methylphenyl)phenyl]sulfonylpiperidine
CID 90592085
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
1-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methylpiperidine
CID 66486087
1-methoxy-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene
CID 19984230
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
1-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazine
CID 1166949
N-(3,5-dimethylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidin-4-amine
CID 4521391
5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
CID 50916592
1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride
CID 42281716
1-(4-methoxyphenyl)sulfonyl-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-4-carboxamide
CID 133167697
1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-[(4-methylphenyl)methyl]imidazolidin-2-one
CID 53083165

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)ethynyl]-1-(4-methylphenyl)sulfonylpiperidine?
The IUPAC name of 4-[2-(4-methoxyphenyl)ethynyl]-1-(4-methylphenyl)sulfonylpiperidine (CID 162402019) is 4-[2-(4-methoxyphenyl)ethynyl]-1-(4-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)ethynyl]-1-(4-methylphenyl)sulfonylpiperidine?
The canonical SMILES for 4-[2-(4-methoxyphenyl)ethynyl]-1-(4-methylphenyl)sulfonylpiperidine is COc1ccc(C#CC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)ethynyl]-1-(4-methylphenyl)sulfonylpiperidine?
The InChIKey is HXACCXYYIRTGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-17-3-11-21(12-4-17)26(23,24)22-15-13-19(14-16-22)6-5-18-7-9-20(25-2)10-8-18/h3-4,7-12,19H,13-16H2,1-2H3.
What are the key properties of 4-[2-(4-methoxyphenyl)ethynyl]-1-(4-methylphenyl)sulfonylpiperidine?
4-[2-(4-methoxyphenyl)ethynyl]-1-(4-methylphenyl)sulfonylpiperidine has a molecular weight of 369.49 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)ethynyl]-1-(4-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 162402019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).