(NZ)-N-[2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-ylidene]hydroxylamine

C22H24N2O3S — CID 87494427

IUPAC(NZ)-N-[2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-ylidene]hydroxylamine
SMILESO=S(=O)(c1ccccc1)N1CCC2=C/C(=N\O)CCC2(Cc2ccccc2)C1
InChIInChI=1S/C22H24N2O3S/c25-23-20-11-13-22(16-18-7-3-1-4-8-18)17-24(14-12-19(22)15-20)28(26,27)21-9-5-2-6-10-21/h1-10,15,25H,11-14,16-17H2/b23-20-
InChIKeyUFWVLGNLIKDXHZ-ATJXCDBQSA-N
MW396.51 g/mol
LogP3.86
Rot. Bonds4

About (NZ)-N-[2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-ylidene]hydroxylamine

(NZ)-N-[2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-ylidene]hydroxylamine (PubChem CID 87494427) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is (NZ)-N-[2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-ylidene]hydroxylamine
PubChem CID87494427
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name(NZ)-N-[2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-ylidene]hydroxylamine
SMILESO=S(=O)(c1ccccc1)N1CCC2=C/C(=N\O)CCC2(Cc2ccccc2)C1
InChIInChI=1S/C22H24N2O3S/c25-23-20-11-13-22(16-18-7-3-1-4-8-18)17-24(14-12-19(22)15-20)28(26,27)21-9-5-2-6-10-21/h1-10,15,25H,11-14,16-17H2/b23-20-
InChIKeyUFWVLGNLIKDXHZ-ATJXCDBQSA-N
XLogP3.86
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-ylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-ylidene]hydroxylamine (CID 87494427) is (NZ)-N-[2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-ylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-ylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-ylidene]hydroxylamine is O=S(=O)(c1ccccc1)N1CCC2=C/C(=N\O)CCC2(Cc2ccccc2)C1.
What is the InChIKey of (NZ)-N-[2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-ylidene]hydroxylamine?
The InChIKey is UFWVLGNLIKDXHZ-ATJXCDBQSA-N. The full InChI is InChI=1S/C22H24N2O3S/c25-23-20-11-13-22(16-18-7-3-1-4-8-18)17-24(14-12-19(22)15-20)28(26,27)21-9-5-2-6-10-21/h1-10,15,25H,11-14,16-17H2/b23-20-.
What are the key properties of (NZ)-N-[2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-ylidene]hydroxylamine?
(NZ)-N-[2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-ylidene]hydroxylamine has a molecular weight of 396.51 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-ylidene]hydroxylamine is sourced from PubChem (CID 87494427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).