1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C16H25NO2S — CID 141194742

IUPAC1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCC1(S(=O)(=O)N2CCCC3CCCCC32)C=CC=CC1
InChIInChI=1S/C16H25NO2S/c1-16(11-5-2-6-12-16)20(18,19)17-13-7-9-14-8-3-4-10-15(14)17/h2,5-6,11,14-15H,3-4,7-10,12-13H2,1H3
InChIKeyDYUAOOMJMQORRR-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.25
Rot. Bonds2

About 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 141194742) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID141194742
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCC1(S(=O)(=O)N2CCCC3CCCCC32)C=CC=CC1
InChIInChI=1S/C16H25NO2S/c1-16(11-5-2-6-12-16)20(18,19)17-13-7-9-14-8-3-4-10-15(14)17/h2,5-6,11,14-15H,3-4,7-10,12-13H2,1H3
InChIKeyDYUAOOMJMQORRR-UHFFFAOYSA-N
XLogP3.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

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Related Compounds

(4aR,8aR)-1-propan-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102728877
2-cyclobutyl-1-ethylsulfonylpyrrolidine
CID 110871924
N-cyclohexyl-2-cyclopentyl-N-methylpyrrolidine-1-sulfonamide
CID 71889779
(4aS,8aR)-N-cycloheptyl-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide
CID 100901387
1-propylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 60580514
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-methylethanamine
CID 54974113
(3aR,7aS)-1-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 86276451
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
2-cyclohexyl-1-propylsulfonylpyrrolidine
CID 61384313
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine
CID 102729039
(7S,7aS)-7-(4-fluoro-3-methylphenyl)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2,3,5,6,7,7a-hexahydroindole
CID 162349532
1-(3-chloro-2-methylpropyl)sulfonyl-2-cyclopentylpyrrolidine
CID 79585341

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 141194742) is 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is CC1(S(=O)(=O)N2CCCC3CCCCC32)C=CC=CC1.
What is the InChIKey of 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is DYUAOOMJMQORRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-16(11-5-2-6-12-16)20(18,19)17-13-7-9-14-8-3-4-10-15(14)17/h2,5-6,11,14-15H,3-4,7-10,12-13H2,1H3.
What are the key properties of 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 295.45 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 141194742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).