2,5-dimethyl-1-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylpyrrole

C21H19NO2S — CID 139886765

IUPAC2,5-dimethyl-1-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylpyrrole
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)n3c(C)ccc3C)cc2)cc1
InChIInChI=1S/C21H19NO2S/c1-16-4-8-19(9-5-16)10-11-20-12-14-21(15-13-20)25(23,24)22-17(2)6-7-18(22)3/h4-9,12-15H,1-3H3
InChIKeyPDTGMVAUJRHDPT-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.05
Rot. Bonds2

About 2,5-dimethyl-1-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylpyrrole

2,5-dimethyl-1-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylpyrrole (PubChem CID 139886765) has the molecular formula C21H19NO2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2,5-dimethyl-1-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylpyrrole.

Molecular Properties

Compound Name2,5-dimethyl-1-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylpyrrole
PubChem CID139886765
Molecular FormulaC21H19NO2S
Molecular Weight349.46 g/mol
Exact Mass349.11
IUPAC Name2,5-dimethyl-1-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylpyrrole
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)n3c(C)ccc3C)cc2)cc1
InChIInChI=1S/C21H19NO2S/c1-16-4-8-19(9-5-16)10-11-20-12-14-21(15-13-20)25(23,24)22-17(2)6-7-18(22)3/h4-9,12-15H,1-3H3
InChIKeyPDTGMVAUJRHDPT-UHFFFAOYSA-N
XLogP4.05
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.05
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

1-(4-methylphenyl)sulfonyl-4-(2-phenylethynyl)imidazole
CID 11120834
2,6-dimethyl-1-(4-methylphenyl)sulfonylindole
CID 10709284
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
2-[4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
CID 139230888
1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one
CID 134852452
azane;1-(4-methylphenyl)sulfonylimidazole
CID 174813676
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
N'-(4-cyanophenyl)sulfonyl-4-methylbenzenesulfonohydrazide
CID 8500681
2-methyl-1-(4-methylphenyl)sulfonylpyrrole
CID 839845
5-(3,3-dimethylbut-1-ynyl)-1-(4-methylphenyl)sulfonylindole
CID 175964877
4-[2-(4-sulfonatophenyl)ethynyl]benzenesulfonate
CID 101250013

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylpyrrole?
The IUPAC name of 2,5-dimethyl-1-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylpyrrole (CID 139886765) is 2,5-dimethyl-1-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylpyrrole.
What is the SMILES notation for 2,5-dimethyl-1-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylpyrrole?
The canonical SMILES for 2,5-dimethyl-1-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylpyrrole is Cc1ccc(C#Cc2ccc(S(=O)(=O)n3c(C)ccc3C)cc2)cc1.
What is the InChIKey of 2,5-dimethyl-1-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylpyrrole?
The InChIKey is PDTGMVAUJRHDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2S/c1-16-4-8-19(9-5-16)10-11-20-12-14-21(15-13-20)25(23,24)22-17(2)6-7-18(22)3/h4-9,12-15H,1-3H3.
What are the key properties of 2,5-dimethyl-1-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylpyrrole?
2,5-dimethyl-1-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylpyrrole has a molecular weight of 349.46 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylpyrrole is sourced from PubChem (CID 139886765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).