N-[4-bromo-6-(hydroxymethyl)-6,7-dihydro-5H-isoquinolin-8-ylidene]-2-methylpropane-2-sulfinamide

C14H19BrN2O2S — CID 172843731

IUPACN-[4-bromo-6-(hydroxymethyl)-6,7-dihydro-5H-isoquinolin-8-ylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=C1CC(CO)Cc2c(Br)cncc21
InChIInChI=1S/C14H19BrN2O2S/c1-14(2,3)20(19)17-13-5-9(8-18)4-10-11(13)6-16-7-12(10)15/h6-7,9,18H,4-5,8H2,1-3H3
InChIKeyXDFIXCNOZFJPAX-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.65
Rot. Bonds2

About N-[4-bromo-6-(hydroxymethyl)-6,7-dihydro-5H-isoquinolin-8-ylidene]-2-methylpropane-2-sulfinamide

N-[4-bromo-6-(hydroxymethyl)-6,7-dihydro-5H-isoquinolin-8-ylidene]-2-methylpropane-2-sulfinamide (PubChem CID 172843731) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is N-[4-bromo-6-(hydroxymethyl)-6,7-dihydro-5H-isoquinolin-8-ylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[4-bromo-6-(hydroxymethyl)-6,7-dihydro-5H-isoquinolin-8-ylidene]-2-methylpropane-2-sulfinamide
PubChem CID172843731
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC NameN-[4-bromo-6-(hydroxymethyl)-6,7-dihydro-5H-isoquinolin-8-ylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=C1CC(CO)Cc2c(Br)cncc21
InChIInChI=1S/C14H19BrN2O2S/c1-14(2,3)20(19)17-13-5-9(8-18)4-10-11(13)6-16-7-12(10)15/h6-7,9,18H,4-5,8H2,1-3H3
InChIKeyXDFIXCNOZFJPAX-UHFFFAOYSA-N
XLogP2.65
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[4-bromo-6-(hydroxymethyl)-6,7-dihydro-5H-isoquinolin-8-ylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[4-bromo-6-(hydroxymethyl)-6,7-dihydro-5H-isoquinolin-8-ylidene]-2-methylpropane-2-sulfinamide (CID 172843731) is N-[4-bromo-6-(hydroxymethyl)-6,7-dihydro-5H-isoquinolin-8-ylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[4-bromo-6-(hydroxymethyl)-6,7-dihydro-5H-isoquinolin-8-ylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[4-bromo-6-(hydroxymethyl)-6,7-dihydro-5H-isoquinolin-8-ylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N=C1CC(CO)Cc2c(Br)cncc21.
What is the InChIKey of N-[4-bromo-6-(hydroxymethyl)-6,7-dihydro-5H-isoquinolin-8-ylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is XDFIXCNOZFJPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-14(2,3)20(19)17-13-5-9(8-18)4-10-11(13)6-16-7-12(10)15/h6-7,9,18H,4-5,8H2,1-3H3.
What are the key properties of N-[4-bromo-6-(hydroxymethyl)-6,7-dihydro-5H-isoquinolin-8-ylidene]-2-methylpropane-2-sulfinamide?
N-[4-bromo-6-(hydroxymethyl)-6,7-dihydro-5H-isoquinolin-8-ylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 359.29 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-6-(hydroxymethyl)-6,7-dihydro-5H-isoquinolin-8-ylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 172843731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).