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

C20H28N2O4S — CID 9295928

IUPAC[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C20H28N2O4S/c23-20(21-9-8-16-4-1-2-5-18(16)15-21)17-6-3-7-19(14-17)27(24,25)22-10-12-26-13-11-22/h3,6-7,14,16,18H,1-2,4-5,8-13,15H2/t16-,18-/m0/s1
InChIKeyPTNWGXKJPXQZBO-WMZOPIPTSA-N
MW392.52 g/mol
LogP2.36
Rot. Bonds3

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

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 9295928) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
PubChem CID9295928
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C20H28N2O4S/c23-20(21-9-8-16-4-1-2-5-18(16)15-21)17-6-3-7-19(14-17)27(24,25)22-10-12-26-13-11-22/h3,6-7,14,16,18H,1-2,4-5,8-13,15H2/t16-,18-/m0/s1
InChIKeyPTNWGXKJPXQZBO-WMZOPIPTSA-N
XLogP2.36
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 8803149
[(3S)-3-methylpiperidin-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 8764281
morpholin-4-yl-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 743019
(2-cyclohexylpyrrolidin-1-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 60534827
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 2326568
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
CID 9489943
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)methanone
CID 9296611
(3-morpholin-4-ylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402219
[3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]sulfonyl]phenyl]-morpholin-4-ylmethanone
CID 72879903
[4-(ethylaminomethyl)piperidin-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone;hydrochloride
CID 119646595
(4-amino-3,3-dimethylpiperidin-1-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone;hydrochloride
CID 120814606
[3-(1,4-oxazepan-4-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone
CID 72916871

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone?
The IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone (CID 9295928) is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone.
What is the SMILES notation for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone?
The canonical SMILES for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone is O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone?
The InChIKey is PTNWGXKJPXQZBO-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H28N2O4S/c23-20(21-9-8-16-4-1-2-5-18(16)15-21)17-6-3-7-19(14-17)27(24,25)22-10-12-26-13-11-22/h3,6-7,14,16,18H,1-2,4-5,8-13,15H2/t16-,18-/m0/s1.
What are the key properties of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone?
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 392.52 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 9295928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).