[2-(4-dimethylsulfonio-5-oxo-5-phenylpent-1-en-3-yl)phenyl]-(4-methylphenyl)sulfonylazanide

C26H27NO3S2 — CID 177487463

IUPAC[2-(4-dimethylsulfonio-5-oxo-5-phenylpent-1-en-3-yl)phenyl]-(4-methylphenyl)sulfonylazanide
SMILESC=CC(c1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1)C(C(=O)c1ccccc1)[S+](C)C
InChIInChI=1S/C26H27NO3S2/c1-5-22(26(31(3)4)25(28)20-11-7-6-8-12-20)23-13-9-10-14-24(23)27-32(29,30)21-17-15-19(2)16-18-21/h5-18,22,26H,1H2,2-4H3
InChIKeyOKBQOJVNRONRFV-UHFFFAOYSA-N
MW465.64 g/mol
LogP5.79
Rot. Bonds9

About [2-(4-dimethylsulfonio-5-oxo-5-phenylpent-1-en-3-yl)phenyl]-(4-methylphenyl)sulfonylazanide

[2-(4-dimethylsulfonio-5-oxo-5-phenylpent-1-en-3-yl)phenyl]-(4-methylphenyl)sulfonylazanide (PubChem CID 177487463) has the molecular formula C26H27NO3S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is [2-(4-dimethylsulfonio-5-oxo-5-phenylpent-1-en-3-yl)phenyl]-(4-methylphenyl)sulfonylazanide.

Molecular Properties

Compound Name[2-(4-dimethylsulfonio-5-oxo-5-phenylpent-1-en-3-yl)phenyl]-(4-methylphenyl)sulfonylazanide
PubChem CID177487463
Molecular FormulaC26H27NO3S2
Molecular Weight465.64 g/mol
Exact Mass465.14
IUPAC Name[2-(4-dimethylsulfonio-5-oxo-5-phenylpent-1-en-3-yl)phenyl]-(4-methylphenyl)sulfonylazanide
SMILESC=CC(c1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1)C(C(=O)c1ccccc1)[S+](C)C
InChIInChI=1S/C26H27NO3S2/c1-5-22(26(31(3)4)25(28)20-11-7-6-8-12-20)23-13-9-10-14-24(23)27-32(29,30)21-17-15-19(2)16-18-21/h5-18,22,26H,1H2,2-4H3
InChIKeyOKBQOJVNRONRFV-UHFFFAOYSA-N
XLogP5.79
TPSA65.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbanide;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylphenyl]azanide;palladium
CID 138966805
benzenesulfonyl-(2-dimethylsulfonio-3-oxo-1,3-diphenylpropyl)azanide
CID 10788531
sodium (2-formylphenyl)-(4-methylphenyl)sulfonylazanide
CID 134876566
(4-chlorophenyl)sulfonyl-(2-dimethylsulfonio-3-oxo-1,3-diphenylpropyl)azanide
CID 10671635
bis([2-[(E)-(benzoylhydrazinylidene)methyl]phenyl]-(4-methylphenyl)sulfonylazanide);bis((NE,Z)-N-[[2-(4-methylphenyl)sulfonylazanidylphenyl]methylidene]benzenecarbohydrazonate);bis(ytterbium(3+));tetrahydrate
CID 139172346
[1-(benzenesulfonamido)-3-oxo-1,3-diphenylpropan-2-yl]-dimethylsulfanium
CID 10788532
(2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one
CID 11735641
(2S,3R)-2-hydroxy-1,3-diphenylpent-4-en-1-one
CID 134968055
(4-methylphenyl)sulfonyl-[(E)-1-phenylethylideneamino]azanide
CID 134855500
(2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one
CID 100989865
ethyl (2R,3R)-2-benzoyl-3-(2-nitrophenyl)pent-4-enoate
CID 134956496
N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 102280789

Frequently Asked Questions

What is the IUPAC name of [2-(4-dimethylsulfonio-5-oxo-5-phenylpent-1-en-3-yl)phenyl]-(4-methylphenyl)sulfonylazanide?
The IUPAC name of [2-(4-dimethylsulfonio-5-oxo-5-phenylpent-1-en-3-yl)phenyl]-(4-methylphenyl)sulfonylazanide (CID 177487463) is [2-(4-dimethylsulfonio-5-oxo-5-phenylpent-1-en-3-yl)phenyl]-(4-methylphenyl)sulfonylazanide.
What is the SMILES notation for [2-(4-dimethylsulfonio-5-oxo-5-phenylpent-1-en-3-yl)phenyl]-(4-methylphenyl)sulfonylazanide?
The canonical SMILES for [2-(4-dimethylsulfonio-5-oxo-5-phenylpent-1-en-3-yl)phenyl]-(4-methylphenyl)sulfonylazanide is C=CC(c1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1)C(C(=O)c1ccccc1)[S+](C)C.
What is the InChIKey of [2-(4-dimethylsulfonio-5-oxo-5-phenylpent-1-en-3-yl)phenyl]-(4-methylphenyl)sulfonylazanide?
The InChIKey is OKBQOJVNRONRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3S2/c1-5-22(26(31(3)4)25(28)20-11-7-6-8-12-20)23-13-9-10-14-24(23)27-32(29,30)21-17-15-19(2)16-18-21/h5-18,22,26H,1H2,2-4H3.
What are the key properties of [2-(4-dimethylsulfonio-5-oxo-5-phenylpent-1-en-3-yl)phenyl]-(4-methylphenyl)sulfonylazanide?
[2-(4-dimethylsulfonio-5-oxo-5-phenylpent-1-en-3-yl)phenyl]-(4-methylphenyl)sulfonylazanide has a molecular weight of 465.64 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-dimethylsulfonio-5-oxo-5-phenylpent-1-en-3-yl)phenyl]-(4-methylphenyl)sulfonylazanide is sourced from PubChem (CID 177487463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).