[8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-methoxy-1,3,4,8-tetrahydroisoquinolin-7-yl]methanimine

C28H34N2O3S — CID 143108732

IUPAC[8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-methoxy-1,3,4,8-tetrahydroisoquinolin-7-yl]methanimine
SMILES[H]/N=C/C1=C(OC)C=C2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2(Cc2ccccc2)C1
InChIInChI=1S/C28H34N2O3S/c1-27(2,3)23-10-12-25(13-11-23)34(31,32)30-15-14-24-16-26(33-4)22(19-29)18-28(24,20-30)17-21-8-6-5-7-9-21/h5-13,16,19,29H,14-15,17-18,20H2,1-4H3/b29-19+
InChIKeyXCXCWMMNSFPEHF-VUTHCHCSSA-N
MW478.66 g/mol
LogP5.49
Rot. Bonds6

About [8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-methoxy-1,3,4,8-tetrahydroisoquinolin-7-yl]methanimine

[8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-methoxy-1,3,4,8-tetrahydroisoquinolin-7-yl]methanimine (PubChem CID 143108732) has the molecular formula C28H34N2O3S and a molecular weight of 478.66 g/mol. Its IUPAC name is [8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-methoxy-1,3,4,8-tetrahydroisoquinolin-7-yl]methanimine.

Molecular Properties

Compound Name[8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-methoxy-1,3,4,8-tetrahydroisoquinolin-7-yl]methanimine
PubChem CID143108732
Molecular FormulaC28H34N2O3S
Molecular Weight478.66 g/mol
Exact Mass478.23
IUPAC Name[8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-methoxy-1,3,4,8-tetrahydroisoquinolin-7-yl]methanimine
SMILES[H]/N=C/C1=C(OC)C=C2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2(Cc2ccccc2)C1
InChIInChI=1S/C28H34N2O3S/c1-27(2,3)23-10-12-25(13-11-23)34(31,32)30-15-14-24-16-26(33-4)22(19-29)18-28(24,20-30)17-21-8-6-5-7-9-21/h5-13,16,19,29H,14-15,17-18,20H2,1-4H3/b29-19+
InChIKeyXCXCWMMNSFPEHF-VUTHCHCSSA-N
XLogP5.49
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-methoxy-1,3,4,8-tetrahydroisoquinolin-7-yl]methanimine?
The IUPAC name of [8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-methoxy-1,3,4,8-tetrahydroisoquinolin-7-yl]methanimine (CID 143108732) is [8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-methoxy-1,3,4,8-tetrahydroisoquinolin-7-yl]methanimine.
What is the SMILES notation for [8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-methoxy-1,3,4,8-tetrahydroisoquinolin-7-yl]methanimine?
The canonical SMILES for [8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-methoxy-1,3,4,8-tetrahydroisoquinolin-7-yl]methanimine is [H]/N=C/C1=C(OC)C=C2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2(Cc2ccccc2)C1.
What is the InChIKey of [8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-methoxy-1,3,4,8-tetrahydroisoquinolin-7-yl]methanimine?
The InChIKey is XCXCWMMNSFPEHF-VUTHCHCSSA-N. The full InChI is InChI=1S/C28H34N2O3S/c1-27(2,3)23-10-12-25(13-11-23)34(31,32)30-15-14-24-16-26(33-4)22(19-29)18-28(24,20-30)17-21-8-6-5-7-9-21/h5-13,16,19,29H,14-15,17-18,20H2,1-4H3/b29-19+.
What are the key properties of [8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-methoxy-1,3,4,8-tetrahydroisoquinolin-7-yl]methanimine?
[8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-methoxy-1,3,4,8-tetrahydroisoquinolin-7-yl]methanimine has a molecular weight of 478.66 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-methoxy-1,3,4,8-tetrahydroisoquinolin-7-yl]methanimine is sourced from PubChem (CID 143108732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).