(NE,R)-N-[(8-bromo-2-chloroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide

C14H14BrClN2OS — CID 87146580

IUPAC(NE,R)-N-[(8-bromo-2-chloroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/c1cc2cccc(Br)c2nc1Cl
InChIInChI=1S/C14H14BrClN2OS/c1-14(2,3)20(19)17-8-10-7-9-5-4-6-11(15)12(9)18-13(10)16/h4-8H,1-3H3/b17-8+/t20-/m1/s1
InChIKeyUQNPJYGRYZYZCA-CFIBSBMNSA-N
MW373.70 g/mol
LogP4.53
Rot. Bonds2

About (NE,R)-N-[(8-bromo-2-chloroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[(8-bromo-2-chloroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 87146580) has the molecular formula C14H14BrClN2OS and a molecular weight of 373.70 g/mol. Its IUPAC name is (NE,R)-N-[(8-bromo-2-chloroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[(8-bromo-2-chloroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide
PubChem CID87146580
Molecular FormulaC14H14BrClN2OS
Molecular Weight373.70 g/mol
Exact Mass371.97
IUPAC Name(NE,R)-N-[(8-bromo-2-chloroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/c1cc2cccc(Br)c2nc1Cl
InChIInChI=1S/C14H14BrClN2OS/c1-14(2,3)20(19)17-8-10-7-9-5-4-6-11(15)12(9)18-13(10)16/h4-8H,1-3H3/b17-8+/t20-/m1/s1
InChIKeyUQNPJYGRYZYZCA-CFIBSBMNSA-N
XLogP4.53
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.70
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[(8-bromo-2-chloroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[(8-bromo-2-chloroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide (CID 87146580) is (NE,R)-N-[(8-bromo-2-chloroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[(8-bromo-2-chloroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[(8-bromo-2-chloroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)/N=C/c1cc2cccc(Br)c2nc1Cl.
What is the InChIKey of (NE,R)-N-[(8-bromo-2-chloroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is UQNPJYGRYZYZCA-CFIBSBMNSA-N. The full InChI is InChI=1S/C14H14BrClN2OS/c1-14(2,3)20(19)17-8-10-7-9-5-4-6-11(15)12(9)18-13(10)16/h4-8H,1-3H3/b17-8+/t20-/m1/s1.
What are the key properties of (NE,R)-N-[(8-bromo-2-chloroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[(8-bromo-2-chloroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 373.70 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[(8-bromo-2-chloroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 87146580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).