[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(benzenesulfonyl)piperidin-4-yl]methanone

C21H30N2O3S — CID 2315531

IUPAC[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(benzenesulfonyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C21H30N2O3S/c24-21(22-13-10-17-6-4-5-7-19(17)16-22)18-11-14-23(15-12-18)27(25,26)20-8-2-1-3-9-20/h1-3,8-9,17-19H,4-7,10-16H2/t17-,19+/m0/s1
InChIKeyOJLSQVWZMPOZCQ-PKOBYXMFSA-N
MW390.55 g/mol
LogP3.13
Rot. Bonds3

About [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(benzenesulfonyl)piperidin-4-yl]methanone

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(benzenesulfonyl)piperidin-4-yl]methanone (PubChem CID 2315531) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(benzenesulfonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(benzenesulfonyl)piperidin-4-yl]methanone
PubChem CID2315531
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(benzenesulfonyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C21H30N2O3S/c24-21(22-13-10-17-6-4-5-7-19(17)16-22)18-11-14-23(15-12-18)27(25,26)20-8-2-1-3-9-20/h1-3,8-9,17-19H,4-7,10-16H2/t17-,19+/m0/s1
InChIKeyOJLSQVWZMPOZCQ-PKOBYXMFSA-N
XLogP3.13
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(benzenesulfonyl)piperidin-4-yl]methanone with MolForge

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Related Compounds

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone
CID 9117851
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 9296568
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 9296574
1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidine-3-carboxamide
CID 42910389
[4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712585
[1-(benzenesulfonyl)piperidin-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 1190402
[4-(benzenesulfonyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26020158
[1-(benzenesulfonyl)piperidin-4-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 1190400
[(3S)-1-[1-(benzenesulfonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95552892
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone
CID 40880014
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(benzenesulfonyl)piperidin-4-yl]methanone;hydrochloride
CID 120816101
1-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 5033864

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(benzenesulfonyl)piperidin-4-yl]methanone?
The IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(benzenesulfonyl)piperidin-4-yl]methanone (CID 2315531) is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(benzenesulfonyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(benzenesulfonyl)piperidin-4-yl]methanone?
The canonical SMILES for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(benzenesulfonyl)piperidin-4-yl]methanone is O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(benzenesulfonyl)piperidin-4-yl]methanone?
The InChIKey is OJLSQVWZMPOZCQ-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H30N2O3S/c24-21(22-13-10-17-6-4-5-7-19(17)16-22)18-11-14-23(15-12-18)27(25,26)20-8-2-1-3-9-20/h1-3,8-9,17-19H,4-7,10-16H2/t17-,19+/m0/s1.
What are the key properties of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(benzenesulfonyl)piperidin-4-yl]methanone?
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(benzenesulfonyl)piperidin-4-yl]methanone has a molecular weight of 390.55 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(benzenesulfonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 2315531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).