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

C15H19NO3S — CID 6923245

IUPAC(4aS,8aS)-1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)[C@H]2CCCC[C@H]12
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/t13-,14-/m0/s1
InChIKeyXTGOMZSUKFHORZ-KBPBESRZSA-N
MW293.39 g/mol
LogP2.21
Rot. Bonds2

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

(4aS,8aS)-1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (PubChem CID 6923245) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (4aS,8aS)-1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.

Molecular Properties

Compound Name(4aS,8aS)-1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
PubChem CID6923245
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(4aS,8aS)-1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)[C@H]2CCCC[C@H]12
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/t13-,14-/m0/s1
InChIKeyXTGOMZSUKFHORZ-KBPBESRZSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 555825
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 (4aS,8aS)-1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The IUPAC name of (4aS,8aS)-1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (CID 6923245) is (4aS,8aS)-1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.
What is the SMILES notation for (4aS,8aS)-1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The canonical SMILES for (4aS,8aS)-1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is O=C1CCN(S(=O)(=O)c2ccccc2)[C@H]2CCCC[C@H]12.
What is the InChIKey of (4aS,8aS)-1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The InChIKey is XTGOMZSUKFHORZ-KBPBESRZSA-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/t13-,14-/m0/s1.
What are the key properties of (4aS,8aS)-1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
(4aS,8aS)-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 (4aS,8aS)-1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is sourced from PubChem (CID 6923245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).