1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

C15H19NO3S — CID 555825

IUPAC1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)C2CCCCC12
InChIInChI=1S/C15H19NO3S/c17-15-10-11-16(14-9-5-4-8-13(14)15)20(18,19)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2
InChIKeyXTGOMZSUKFHORZ-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.21
Rot. Bonds2

About 1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (PubChem CID 555825) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
PubChem CID555825
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)C2CCCCC12
InChIInChI=1S/C15H19NO3S/c17-15-10-11-16(14-9-5-4-8-13(14)15)20(18,19)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2
InChIKeyXTGOMZSUKFHORZ-UHFFFAOYSA-N
XLogP2.21
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,8aS)-1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 6923245
2-[1-(benzenesulfonyl)piperidin-2-yl]cyclopentan-1-one
CID 79535712
(4aR,8aS)-1-[4-(benzenesulfonyl)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 1269766
(4aR,8aR)-1-[4-(benzenesulfonyl)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 1269767
2-[1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]cyclopentan-1-one
CID 79539689
2-[1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one
CID 136531002
1-(benzenesulfonyl)-2-(1,3-dioxolan-2-yl)piperidine
CID 60620481
1-(benzenesulfonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 625844
(2R)-1-(benzenesulfonyl)-2-piperidin-4-ylazepane
CID 95241513
1-(benzenesulfonyl)-2-piperidin-4-ylazepane
CID 54592723
(4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 754278
4-[1-(benzenesulfonyl)pyrrolidin-2-yl]piperidine
CID 60978954

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The IUPAC name of 1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (CID 555825) is 1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.
What is the SMILES notation for 1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The canonical SMILES for 1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is O=C1CCN(S(=O)(=O)c2ccccc2)C2CCCCC12.
What is the InChIKey of 1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The InChIKey is XTGOMZSUKFHORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-15-10-11-16(14-9-5-4-8-13(14)15)20(18,19)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2.
What are the key properties of 1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one has a molecular weight of 293.39 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is sourced from PubChem (CID 555825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).