8-hexyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-1(8)-ene

C20H29NO2S — CID 102434478

IUPAC8-hexyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-1(8)-ene
SMILESCCCCCCC1=C2C(CCCN2S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H29NO2S/c1-3-4-5-6-8-17-15-18-9-7-14-21(20(17)18)24(22,23)19-12-10-16(2)11-13-19/h10-13,18H,3-9,14-15H2,1-2H3
InChIKeyHYABLPQHXWVFKW-UHFFFAOYSA-N
MW347.52 g/mol
LogP5.02
Rot. Bonds7

About 8-hexyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-1(8)-ene

8-hexyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-1(8)-ene (PubChem CID 102434478) has the molecular formula C20H29NO2S and a molecular weight of 347.52 g/mol. Its IUPAC name is 8-hexyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-1(8)-ene.

Molecular Properties

Compound Name8-hexyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-1(8)-ene
PubChem CID102434478
Molecular FormulaC20H29NO2S
Molecular Weight347.52 g/mol
Exact Mass347.19
IUPAC Name8-hexyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-1(8)-ene
SMILESCCCCCCC1=C2C(CCCN2S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H29NO2S/c1-3-4-5-6-8-17-15-18-9-7-14-21(20(17)18)24(22,23)19-12-10-16(2)11-13-19/h10-13,18H,3-9,14-15H2,1-2H3
InChIKeyHYABLPQHXWVFKW-UHFFFAOYSA-N
XLogP5.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.52
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
(8R,8aS)-8-methyl-6-(4-methylphenyl)sulfonyl-5-pentyl-1,2,3,7,8,8a-hexahydroindolizine
CID 10618615
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
(E)-3-[(2Z)-2-heptylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]prop-2-enal
CID 177441169
1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
(2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine
CID 45258573
1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one
CID 122373239
1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6-hexahydroindole
CID 102483049
1-(4-dodecylphenyl)sulfonyl-3-ethylpiperidine
CID 67670447
(4aS,7aS)-5-butyl-1-(4-methylphenyl)sulfonyl-3,4,4a,7a-tetrahydro-2H-cyclopenta[b]pyridin-7-one
CID 132563892

Frequently Asked Questions

What is the IUPAC name of 8-hexyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-1(8)-ene?
The IUPAC name of 8-hexyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-1(8)-ene (CID 102434478) is 8-hexyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-1(8)-ene.
What is the SMILES notation for 8-hexyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-1(8)-ene?
The canonical SMILES for 8-hexyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-1(8)-ene is CCCCCCC1=C2C(CCCN2S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 8-hexyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-1(8)-ene?
The InChIKey is HYABLPQHXWVFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2S/c1-3-4-5-6-8-17-15-18-9-7-14-21(20(17)18)24(22,23)19-12-10-16(2)11-13-19/h10-13,18H,3-9,14-15H2,1-2H3.
What are the key properties of 8-hexyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-1(8)-ene?
8-hexyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-1(8)-ene has a molecular weight of 347.52 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hexyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-1(8)-ene is sourced from PubChem (CID 102434478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).