3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)methanone

C21H30N2O3S2 — CID 25004638

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(=O)(=O)N1CCSCC1
InChIInChI=1S/C21H30N2O3S2/c1-16-6-7-18(14-20(16)28(25,26)23-10-12-27-13-11-23)21(24)22-9-8-17-4-2-3-5-19(17)15-22/h6-7,14,17,19H,2-5,8-13,15H2,1H3
InChIKeyOATYLTNFHNGZCS-UHFFFAOYSA-N
MW422.62 g/mol
LogP3.38
Rot. Bonds3

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)methanone

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)methanone (PubChem CID 25004638) has the molecular formula C21H30N2O3S2 and a molecular weight of 422.62 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)methanone
PubChem CID25004638
Molecular FormulaC21H30N2O3S2
Molecular Weight422.62 g/mol
Exact Mass422.17
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(=O)(=O)N1CCSCC1
InChIInChI=1S/C21H30N2O3S2/c1-16-6-7-18(14-20(16)28(25,26)23-10-12-27-13-11-23)21(24)22-9-8-17-4-2-3-5-19(17)15-22/h6-7,14,17,19H,2-5,8-13,15H2,1H3
InChIKeyOATYLTNFHNGZCS-UHFFFAOYSA-N
XLogP3.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)methanone (CID 25004638) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)methanone is Cc1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(=O)(=O)N1CCSCC1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)methanone?
The InChIKey is OATYLTNFHNGZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S2/c1-16-6-7-18(14-20(16)28(25,26)23-10-12-27-13-11-23)21(24)22-9-8-17-4-2-3-5-19(17)15-22/h6-7,14,17,19H,2-5,8-13,15H2,1H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 422.62 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 25004638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).