2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one

C22H23NO3S — CID 11417666

IUPAC2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESO=C1C=C2CCN(S(=O)(=O)c3ccccc3)CC2(Cc2ccccc2)CC1
InChIInChI=1S/C22H23NO3S/c24-20-11-13-22(16-18-7-3-1-4-8-18)17-23(14-12-19(22)15-20)27(25,26)21-9-5-2-6-10-21/h1-10,15H,11-14,16-17H2
InChIKeyMLKHMNLURPWDME-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.60
Rot. Bonds4

About 2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one

2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one (PubChem CID 11417666) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
PubChem CID11417666
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESO=C1C=C2CCN(S(=O)(=O)c3ccccc3)CC2(Cc2ccccc2)CC1
InChIInChI=1S/C22H23NO3S/c24-20-11-13-22(16-18-7-3-1-4-8-18)17-23(14-12-19(22)15-20)27(25,26)21-9-5-2-6-10-21/h1-10,15H,11-14,16-17H2
InChIKeyMLKHMNLURPWDME-UHFFFAOYSA-N
XLogP3.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
The IUPAC name of 2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one (CID 11417666) is 2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one.
What is the SMILES notation for 2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
The canonical SMILES for 2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one is O=C1C=C2CCN(S(=O)(=O)c3ccccc3)CC2(Cc2ccccc2)CC1.
What is the InChIKey of 2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
The InChIKey is MLKHMNLURPWDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c24-20-11-13-22(16-18-7-3-1-4-8-18)17-23(14-12-19(22)15-20)27(25,26)21-9-5-2-6-10-21/h1-10,15H,11-14,16-17H2.
What are the key properties of 2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one has a molecular weight of 381.50 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 11417666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).