(NE,S)-N-[[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide

C21H26BrN3O2S — CID 164786532

IUPAC(NE,S)-N-[[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)/N=C/c1cc(-c2cnc(N)c(Br)c2)ccc1C1CCOCC1
InChIInChI=1S/C21H26BrN3O2S/c1-21(2,3)28(26)25-13-17-10-15(16-11-19(22)20(23)24-12-16)4-5-18(17)14-6-8-27-9-7-14/h4-5,10-14H,6-9H2,1-3H3,(H2,23,24)/b25-13+/t28-/m0/s1
InChIKeyNVWPZCHDJIHHKE-MHJKTRQGSA-N
MW464.43 g/mol
LogP4.87
Rot. Bonds4

About (NE,S)-N-[[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide

(NE,S)-N-[[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 164786532) has the molecular formula C21H26BrN3O2S and a molecular weight of 464.43 g/mol. Its IUPAC name is (NE,S)-N-[[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-N-[[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID164786532
Molecular FormulaC21H26BrN3O2S
Molecular Weight464.43 g/mol
Exact Mass463.09
IUPAC Name(NE,S)-N-[[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)/N=C/c1cc(-c2cnc(N)c(Br)c2)ccc1C1CCOCC1
InChIInChI=1S/C21H26BrN3O2S/c1-21(2,3)28(26)25-13-17-10-15(16-11-19(22)20(23)24-12-16)4-5-18(17)14-6-8-27-9-7-14/h4-5,10-14H,6-9H2,1-3H3,(H2,23,24)/b25-13+/t28-/m0/s1
InChIKeyNVWPZCHDJIHHKE-MHJKTRQGSA-N
XLogP4.87
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 54.87
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 (NE,S)-N-[[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,S)-N-[[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide (CID 164786532) is (NE,S)-N-[[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,S)-N-[[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,S)-N-[[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)/N=C/c1cc(-c2cnc(N)c(Br)c2)ccc1C1CCOCC1.
What is the InChIKey of (NE,S)-N-[[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is NVWPZCHDJIHHKE-MHJKTRQGSA-N. The full InChI is InChI=1S/C21H26BrN3O2S/c1-21(2,3)28(26)25-13-17-10-15(16-11-19(22)20(23)24-12-16)4-5-18(17)14-6-8-27-9-7-14/h4-5,10-14H,6-9H2,1-3H3,(H2,23,24)/b25-13+/t28-/m0/s1.
What are the key properties of (NE,S)-N-[[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
(NE,S)-N-[[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 464.43 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-N-[[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 164786532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).