N-(2-methoxyphenyl)-2-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxobutanamide

C17H16N4O8S — CID 58587331

IUPACN-(2-methoxyphenyl)-2-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxobutanamide
SMILESCOc1ccccc1NC(=O)C(/N=N/c1ccc(SOOO)cc1[N+](=O)[O-])C(C)=O
InChIInChI=1S/C17H16N4O8S/c1-10(22)16(17(23)18-13-5-3-4-6-15(13)27-2)20-19-12-8-7-11(30-29-28-26)9-14(12)21(24)25/h3-9,16,26H,1-2H3,(H,18,23)/b20-19+
InChIKeyGBWYPBGAMZOFTE-FMQUCBEESA-N
MW436.40 g/mol
LogP3.71
Rot. Bonds10

About N-(2-methoxyphenyl)-2-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxobutanamide

N-(2-methoxyphenyl)-2-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxobutanamide (PubChem CID 58587331) has the molecular formula C17H16N4O8S and a molecular weight of 436.40 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxobutanamide
PubChem CID58587331
Molecular FormulaC17H16N4O8S
Molecular Weight436.40 g/mol
Exact Mass436.07
IUPAC NameN-(2-methoxyphenyl)-2-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxobutanamide
SMILESCOc1ccccc1NC(=O)C(/N=N/c1ccc(SOOO)cc1[N+](=O)[O-])C(C)=O
InChIInChI=1S/C17H16N4O8S/c1-10(22)16(17(23)18-13-5-3-4-6-15(13)27-2)20-19-12-8-7-11(30-29-28-26)9-14(12)21(24)25/h3-9,16,26H,1-2H3,(H,18,23)/b20-19+
InChIKeyGBWYPBGAMZOFTE-FMQUCBEESA-N
XLogP3.71
TPSA161.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.40
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid
CID 21115874
(2R)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047866
(2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047865
N-(5-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide
CID 57349604
N-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxobutanamide
CID 71435005
2-[(2-methoxy-4-methylphenyl)diazenyl]-N-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenyl]-3-oxobutanamide
CID 54209235
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 101328739
2-[[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
CID 58120845
(2S)-2-[(4-chloro-2-nitrophenyl)diazenyl]-N-(4-ethoxyphenyl)-3-oxobutanamide
CID 98047869
(2-methoxy-4-nitrophenyl)diazene;N-(2-methoxyphenyl)-2-methyl-3-oxobutanamide
CID 145295180
N-(5-chloro-2,3-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 101328740
(3-ethenylphenyl)methyl 3-methoxy-4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]benzoate
CID 91183875

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxobutanamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxobutanamide (CID 58587331) is N-(2-methoxyphenyl)-2-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxobutanamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxobutanamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxobutanamide is COc1ccccc1NC(=O)C(/N=N/c1ccc(SOOO)cc1[N+](=O)[O-])C(C)=O.
What is the InChIKey of N-(2-methoxyphenyl)-2-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxobutanamide?
The InChIKey is GBWYPBGAMZOFTE-FMQUCBEESA-N. The full InChI is InChI=1S/C17H16N4O8S/c1-10(22)16(17(23)18-13-5-3-4-6-15(13)27-2)20-19-12-8-7-11(30-29-28-26)9-14(12)21(24)25/h3-9,16,26H,1-2H3,(H,18,23)/b20-19+.
What are the key properties of N-(2-methoxyphenyl)-2-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxobutanamide?
N-(2-methoxyphenyl)-2-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxobutanamide has a molecular weight of 436.40 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxobutanamide is sourced from PubChem (CID 58587331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).