3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene

C14H15NO2S — CID 134866059

IUPAC3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene
SMILESCc1ccc(S(=O)(=O)N2CC=C3CC=C3C2)cc1
InChIInChI=1S/C14H15NO2S/c1-11-2-6-14(7-3-11)18(16,17)15-9-8-12-4-5-13(12)10-15/h2-3,5-8H,4,9-10H2,1H3
InChIKeyREFYXYGXFDGTPA-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.26
Rot. Bonds2

About 3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene

3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene (PubChem CID 134866059) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene
PubChem CID134866059
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene
SMILESCc1ccc(S(=O)(=O)N2CC=C3CC=C3C2)cc1
InChIInChI=1S/C14H15NO2S/c1-11-2-6-14(7-3-11)18(16,17)15-9-8-12-4-5-13(12)10-15/h2-3,5-8H,4,9-10H2,1H3
InChIKeyREFYXYGXFDGTPA-UHFFFAOYSA-N
XLogP2.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 86224949
5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol
CID 177402048
3-(3-methylbut-2-en-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 101172518
1-(4-methylphenyl)sulfonyl-3-[(E)-prop-1-enyl]-2,5-dihydropyrrole
CID 153475099
3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 101387033
3-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 135054306
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 101406646
3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
1-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydropyridin-3-one
CID 102280475
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene (CID 134866059) is 3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene is Cc1ccc(S(=O)(=O)N2CC=C3CC=C3C2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene?
The InChIKey is REFYXYGXFDGTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-11-2-6-14(7-3-11)18(16,17)15-9-8-12-4-5-13(12)10-15/h2-3,5-8H,4,9-10H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene?
3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene has a molecular weight of 261.35 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene is sourced from PubChem (CID 134866059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).