9-[2-(4-methoxyphenyl)ethynyl]-11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C20H19NO3S — CID 134953311

IUPAC9-[2-(4-methoxyphenyl)ethynyl]-11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCOc1ccc(C#CC2CC3c4ccccc4C2N3S(C)(=O)=O)cc1
InChIInChI=1S/C20H19NO3S/c1-24-16-11-8-14(9-12-16)7-10-15-13-19-17-5-3-4-6-18(17)20(15)21(19)25(2,22)23/h3-6,8-9,11-12,15,19-20H,13H2,1-2H3
InChIKeyKGSCZAYGKYHRLY-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.12
Rot. Bonds2

About 9-[2-(4-methoxyphenyl)ethynyl]-11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene

9-[2-(4-methoxyphenyl)ethynyl]-11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 134953311) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is 9-[2-(4-methoxyphenyl)ethynyl]-11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name9-[2-(4-methoxyphenyl)ethynyl]-11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID134953311
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name9-[2-(4-methoxyphenyl)ethynyl]-11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCOc1ccc(C#CC2CC3c4ccccc4C2N3S(C)(=O)=O)cc1
InChIInChI=1S/C20H19NO3S/c1-24-16-11-8-14(9-12-16)7-10-15-13-19-17-5-3-4-6-18(17)20(15)21(19)25(2,22)23/h3-6,8-9,11-12,15,19-20H,13H2,1-2H3
InChIKeyKGSCZAYGKYHRLY-UHFFFAOYSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.12
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

tert-butyl (1R,8S)-9-[2-(4-methoxyphenyl)ethynyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
CID 102497691
cis-(1S,2S)-2-[2-(4-methoxyphenyl)ethynyl]cyclopropane-1-carboxylic acid
CID 90673059
5-[2-(4-methoxyphenyl)ethynyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 90262371
2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline
CID 175531941
(9S)-4,5-dibromo-9-[2-(4-methoxyphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 102450117
1-methoxy-4-[2-(trifluoromethylsulfonyl)ethynyl]benzene
CID 12890659
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
(2R,3R,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
CID 134830251
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
4-[2-(4-methoxyphenyl)ethynyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 162402019
2-butyl-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline
CID 175868010
2,6-bis[2-(4-methoxyphenyl)ethynyl]-1-methylpyridin-1-ium
CID 71606234

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-methoxyphenyl)ethynyl]-11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of 9-[2-(4-methoxyphenyl)ethynyl]-11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 134953311) is 9-[2-(4-methoxyphenyl)ethynyl]-11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for 9-[2-(4-methoxyphenyl)ethynyl]-11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for 9-[2-(4-methoxyphenyl)ethynyl]-11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene is COc1ccc(C#CC2CC3c4ccccc4C2N3S(C)(=O)=O)cc1.
What is the InChIKey of 9-[2-(4-methoxyphenyl)ethynyl]-11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is KGSCZAYGKYHRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-24-16-11-8-14(9-12-16)7-10-15-13-19-17-5-3-4-6-18(17)20(15)21(19)25(2,22)23/h3-6,8-9,11-12,15,19-20H,13H2,1-2H3.
What are the key properties of 9-[2-(4-methoxyphenyl)ethynyl]-11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
9-[2-(4-methoxyphenyl)ethynyl]-11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 353.44 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-methoxyphenyl)ethynyl]-11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 134953311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).