2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone

C25H31NO3S — CID 42627927

IUPAC2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CCCC[C@@H]3[C@@H](C)[C@H]2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H31NO3S/c1-18-12-14-22(15-13-18)30(28,29)26-17-21-10-6-7-11-23(21)19(2)24(26)16-25(27)20-8-4-3-5-9-20/h3-5,8-9,12-15,19,21,23-24H,6-7,10-11,16-17H2,1-2H3/t19-,21+,23-,24-/m1/s1
InChIKeyFGAQQXQLQXZQNU-NZRJUOQRSA-N
MW425.59 g/mol
LogP5.08
Rot. Bonds5

About 2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone

2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone (PubChem CID 42627927) has the molecular formula C25H31NO3S and a molecular weight of 425.59 g/mol. Its IUPAC name is 2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone
PubChem CID42627927
Molecular FormulaC25H31NO3S
Molecular Weight425.59 g/mol
Exact Mass425.20
IUPAC Name2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CCCC[C@@H]3[C@@H](C)[C@H]2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H31NO3S/c1-18-12-14-22(15-13-18)30(28,29)26-17-21-10-6-7-11-23(21)19(2)24(26)16-25(27)20-8-4-3-5-9-20/h3-5,8-9,12-15,19,21,23-24H,6-7,10-11,16-17H2,1-2H3/t19-,21+,23-,24-/m1/s1
InChIKeyFGAQQXQLQXZQNU-NZRJUOQRSA-N
XLogP5.08
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone?
The IUPAC name of 2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone (CID 42627927) is 2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone?
The canonical SMILES for 2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone is Cc1ccc(S(=O)(=O)N2C[C@@H]3CCCC[C@@H]3[C@@H](C)[C@H]2CC(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone?
The InChIKey is FGAQQXQLQXZQNU-NZRJUOQRSA-N. The full InChI is InChI=1S/C25H31NO3S/c1-18-12-14-22(15-13-18)30(28,29)26-17-21-10-6-7-11-23(21)19(2)24(26)16-25(27)20-8-4-3-5-9-20/h3-5,8-9,12-15,19,21,23-24H,6-7,10-11,16-17H2,1-2H3/t19-,21+,23-,24-/m1/s1.
What are the key properties of 2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone?
2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone has a molecular weight of 425.59 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone is sourced from PubChem (CID 42627927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).