2-(4-tert-butylphenyl)sulfonyl-8a-(ethoxymethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one

C22H31NO4S — CID 59214045

IUPAC2-(4-tert-butylphenyl)sulfonyl-8a-(ethoxymethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESCCOCC12CCC(=O)C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C22H31NO4S/c1-5-27-16-22-12-10-19(24)14-18(22)11-13-23(15-22)28(25,26)20-8-6-17(7-9-20)21(2,3)4/h6-9,14H,5,10-13,15-16H2,1-4H3
InChIKeyLOFBFZVUWQGSAX-UHFFFAOYSA-N
MW405.56 g/mol
LogP3.69
Rot. Bonds5

About 2-(4-tert-butylphenyl)sulfonyl-8a-(ethoxymethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one

2-(4-tert-butylphenyl)sulfonyl-8a-(ethoxymethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one (PubChem CID 59214045) has the molecular formula C22H31NO4S and a molecular weight of 405.56 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfonyl-8a-(ethoxymethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfonyl-8a-(ethoxymethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
PubChem CID59214045
Molecular FormulaC22H31NO4S
Molecular Weight405.56 g/mol
Exact Mass405.20
IUPAC Name2-(4-tert-butylphenyl)sulfonyl-8a-(ethoxymethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESCCOCC12CCC(=O)C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C22H31NO4S/c1-5-27-16-22-12-10-19(24)14-18(22)11-13-23(15-22)28(25,26)20-8-6-17(7-9-20)21(2,3)4/h6-9,14H,5,10-13,15-16H2,1-4H3
InChIKeyLOFBFZVUWQGSAX-UHFFFAOYSA-N
XLogP3.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfonyl-8a-(ethoxymethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
The IUPAC name of 2-(4-tert-butylphenyl)sulfonyl-8a-(ethoxymethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one (CID 59214045) is 2-(4-tert-butylphenyl)sulfonyl-8a-(ethoxymethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfonyl-8a-(ethoxymethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfonyl-8a-(ethoxymethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one is CCOCC12CCC(=O)C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfonyl-8a-(ethoxymethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
The InChIKey is LOFBFZVUWQGSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4S/c1-5-27-16-22-12-10-19(24)14-18(22)11-13-23(15-22)28(25,26)20-8-6-17(7-9-20)21(2,3)4/h6-9,14H,5,10-13,15-16H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)sulfonyl-8a-(ethoxymethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
2-(4-tert-butylphenyl)sulfonyl-8a-(ethoxymethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one has a molecular weight of 405.56 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfonyl-8a-(ethoxymethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 59214045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).