(NE,R)-N-[6-(4-bromophenyl)-6-oxohexylidene]-2-methylpropane-2-sulfinamide

C16H22BrNO2S — CID 135072596

IUPAC(NE,R)-N-[6-(4-bromophenyl)-6-oxohexylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/CCCCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO2S/c1-16(2,3)21(20)18-12-6-4-5-7-15(19)13-8-10-14(17)11-9-13/h8-12H,4-7H2,1-3H3/b18-12+/t21-/m1/s1
InChIKeyDGCJRZSXSHAHJF-MUPHDSPYSA-N
MW372.33 g/mol
LogP4.73
Rot. Bonds7

About (NE,R)-N-[6-(4-bromophenyl)-6-oxohexylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[6-(4-bromophenyl)-6-oxohexylidene]-2-methylpropane-2-sulfinamide (PubChem CID 135072596) has the molecular formula C16H22BrNO2S and a molecular weight of 372.33 g/mol. Its IUPAC name is (NE,R)-N-[6-(4-bromophenyl)-6-oxohexylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[6-(4-bromophenyl)-6-oxohexylidene]-2-methylpropane-2-sulfinamide
PubChem CID135072596
Molecular FormulaC16H22BrNO2S
Molecular Weight372.33 g/mol
Exact Mass371.06
IUPAC Name(NE,R)-N-[6-(4-bromophenyl)-6-oxohexylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/CCCCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO2S/c1-16(2,3)21(20)18-12-6-4-5-7-15(19)13-8-10-14(17)11-9-13/h8-12H,4-7H2,1-3H3/b18-12+/t21-/m1/s1
InChIKeyDGCJRZSXSHAHJF-MUPHDSPYSA-N
XLogP4.73
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(NE,R)-2-methyl-N-[6-(4-methylphenyl)-6-oxohexylidene]propane-2-sulfinamide
CID 135072030
(NE)-2-methyl-N-(6-oxo-6-phenylhexylidene)propane-2-sulfinamide
CID 177384811
1-(4-bromophenyl)-4-tert-butylsulfanylbutan-1-one
CID 43218955
tert-butyl 5-(4-bromophenyl)-5-oxopentanoate
CID 146502314
(S)-N-(6-chlorohexylidene)-2-methylpropane-2-sulfinamide
CID 124645955
1-[4-(4-bromobenzoyl)phenyl]nonan-1-one
CID 158169375
(NE,R)-N-(4-chlorobutylidene)-2-methylpropane-2-sulfinamide
CID 57333504
1-(4-bromophenyl)-4-fluorobutan-1-one
CID 67476935
7-(4-tert-butylphenyl)-7-oxoheptanal
CID 129295941
12-(4-methylphenyl)-12-oxododecanal
CID 11300702
1-(4-bromophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butan-1-one
CID 79389968
1-(4-bromophenyl)-2-(tert-butylamino)ethanone
CID 67353037

Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[6-(4-bromophenyl)-6-oxohexylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[6-(4-bromophenyl)-6-oxohexylidene]-2-methylpropane-2-sulfinamide (CID 135072596) is (NE,R)-N-[6-(4-bromophenyl)-6-oxohexylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[6-(4-bromophenyl)-6-oxohexylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[6-(4-bromophenyl)-6-oxohexylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)/N=C/CCCCC(=O)c1ccc(Br)cc1.
What is the InChIKey of (NE,R)-N-[6-(4-bromophenyl)-6-oxohexylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is DGCJRZSXSHAHJF-MUPHDSPYSA-N. The full InChI is InChI=1S/C16H22BrNO2S/c1-16(2,3)21(20)18-12-6-4-5-7-15(19)13-8-10-14(17)11-9-13/h8-12H,4-7H2,1-3H3/b18-12+/t21-/m1/s1.
What are the key properties of (NE,R)-N-[6-(4-bromophenyl)-6-oxohexylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[6-(4-bromophenyl)-6-oxohexylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 372.33 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[6-(4-bromophenyl)-6-oxohexylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 135072596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).