2-methyl-6-[3-[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]prop-1-ynyl]pyridine

C21H22N2O2S — CID 87550393

IUPAC2-methyl-6-[3-[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]prop-1-ynyl]pyridine
SMILESCc1ccc(S(=O)(=O)N2CCC(=CC#Cc3cccc(C)n3)CC2)cc1
InChIInChI=1S/C21H22N2O2S/c1-17-9-11-21(12-10-17)26(24,25)23-15-13-19(14-16-23)6-4-8-20-7-3-5-18(2)22-20/h3,5-7,9-12H,13-16H2,1-2H3
InChIKeyMSTJOBPAXRNQDB-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.46
Rot. Bonds2

About 2-methyl-6-[3-[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]prop-1-ynyl]pyridine

2-methyl-6-[3-[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]prop-1-ynyl]pyridine (PubChem CID 87550393) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-methyl-6-[3-[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]prop-1-ynyl]pyridine.

Molecular Properties

Compound Name2-methyl-6-[3-[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]prop-1-ynyl]pyridine
PubChem CID87550393
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name2-methyl-6-[3-[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]prop-1-ynyl]pyridine
SMILESCc1ccc(S(=O)(=O)N2CCC(=CC#Cc3cccc(C)n3)CC2)cc1
InChIInChI=1S/C21H22N2O2S/c1-17-9-11-21(12-10-17)26(24,25)23-15-13-19(14-16-23)6-4-8-20-7-3-5-18(2)22-20/h3,5-7,9-12H,13-16H2,1-2H3
InChIKeyMSTJOBPAXRNQDB-UHFFFAOYSA-N
XLogP3.46
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
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-Methyl-N-pyridin-2-ylmethyl-benzenesulfonamide
CID 731623
1-N-(4-Sulfamoylphenyl-ethyl)-2,4,6-trimethylpyridinium
CID 5289159
4-(2-Pyridin-2-ylethynyl)benzenesulfonamide
CID 44452471
1-[(4-Methylphenyl)sulfonyl]-4-(pyridin-3-ylmethyl)piperazine
CID 873509
4-[4-[3-(6-Methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]sulfonylbenzonitrile
CID 25181802
2-[2-(4-Methylsulfonylphenyl)ethynyl]pyridine
CID 44452400
2-[3-[1-(Benzenesulfonyl)piperidin-4-ylidene]prop-1-ynyl]-6-methylpyridine
CID 57574904
2-[3-[1-(Cyclohexylmethylsulfonyl)piperidin-4-ylidene]prop-1-ynyl]-6-methylpyridine
CID 57574929
2-[3-(1-Ethylsulfonylpiperidin-4-ylidene)prop-1-ynyl]-6-methylpyridine
CID 57574933
2-[3-(1-Benzylsulfonylpiperidin-4-ylidene)prop-1-ynyl]-6-methylpyridine
CID 57574952
2-[3-[1-(3-Bromophenyl)sulfonylpiperidin-4-ylidene]prop-1-ynyl]-6-methylpyridine
CID 57575026
2-(3-Chlorophenyl)-6-(4-methylpiperidin-1-yl)sulfonylpyridine
CID 58210551

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3-[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]prop-1-ynyl]pyridine?
The IUPAC name of 2-methyl-6-[3-[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]prop-1-ynyl]pyridine (CID 87550393) is 2-methyl-6-[3-[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]prop-1-ynyl]pyridine.
What is the SMILES notation for 2-methyl-6-[3-[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]prop-1-ynyl]pyridine?
The canonical SMILES for 2-methyl-6-[3-[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]prop-1-ynyl]pyridine is Cc1ccc(S(=O)(=O)N2CCC(=CC#Cc3cccc(C)n3)CC2)cc1.
What is the InChIKey of 2-methyl-6-[3-[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]prop-1-ynyl]pyridine?
The InChIKey is MSTJOBPAXRNQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-17-9-11-21(12-10-17)26(24,25)23-15-13-19(14-16-23)6-4-8-20-7-3-5-18(2)22-20/h3,5-7,9-12H,13-16H2,1-2H3.
What are the key properties of 2-methyl-6-[3-[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]prop-1-ynyl]pyridine?
2-methyl-6-[3-[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]prop-1-ynyl]pyridine has a molecular weight of 366.49 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]prop-1-ynyl]pyridine is sourced from PubChem (CID 87550393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).