(NE)-N-[(4-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide

C11H13BrFNOS — CID 16102910

IUPAC(NE)-N-[(4-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C/C1=C(C=C(C=C1)Br)F
InChIInChI=1S/C11H13BrFNOS/c1-11(2,3)16(15)14-7-8-4-5-9(12)6-10(8)13/h4-7H,1-3H3/b14-7+
InChIKeyOFQWCKSOOWFGBM-VGOFMYFVSA-N
MW306.20 g/mol
LogP2.80
Rot. Bonds3

About (NE)-N-[(4-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide

(NE)-N-[(4-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 16102910) has the molecular formula C11H13BrFNOS and a molecular weight of 306.20 g/mol. Its IUPAC name is (NE)-N-[(4-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE)-N-[(4-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
PubChem CID16102910
Molecular FormulaC11H13BrFNOS
Molecular Weight306.20 g/mol
Exact Mass304.99
IUPAC Name(NE)-N-[(4-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C/C1=C(C=C(C=C1)Br)F
InChIInChI=1S/C11H13BrFNOS/c1-11(2,3)16(15)14-7-8-4-5-9(12)6-10(8)13/h4-7H,1-3H3/b14-7+
InChIKeyOFQWCKSOOWFGBM-VGOFMYFVSA-N
XLogP2.80
TPSA48.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity290

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-[(1E)-1-(5-bromo-2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 87126877
4-Bromo-2-fluorobenzaldehyde oxime
CID 2773325
4-Bromo-2-fluorobenzaldoxime
CID 9582084
2-propanesulfinamide,N-[1-(2-fluoro-5-bromophenyl)ethylidene]-2-methyl,[S(R)]-
CID 58304215
(R,E)-N-[1-(5-bromo-2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 86660404
(S,E)-N-(1-(5-Bromo-2-fluorophenyl)ethylidene)-2-methylpropane-2-sulfinamide
CID 123725529
(NE)-N-[(4-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 17748530
(NE,S)-N-[(2-bromo-4-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 88956698
(NE)-N-[(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 89500889
(R,E)-N-(2,5-Difluorobenzylidene)-2-methylpropane-2-sulfinamide
CID 132145752
(NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 71725992
(NE,R)-N-[(4-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 135079230

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(4-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE)-N-[(4-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide (CID 16102910) is (NE)-N-[(4-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE)-N-[(4-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE)-N-[(4-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)/N=C/C1=C(C=C(C=C1)Br)F.
What is the InChIKey of (NE)-N-[(4-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is OFQWCKSOOWFGBM-VGOFMYFVSA-N. The full InChI is InChI=1S/C11H13BrFNOS/c1-11(2,3)16(15)14-7-8-4-5-9(12)6-10(8)13/h4-7H,1-3H3/b14-7+.
What are the key properties of (NE)-N-[(4-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide?
(NE)-N-[(4-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 306.20 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(4-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 16102910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).