4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid

C17H16N4O7S — CID 21115874

IUPAC4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid
SMILESCC(=O)C(/N=N/c1ccc(S(=O)(=O)O)cc1[N+](=O)[O-])C(=O)Nc1ccccc1C
InChIInChI=1S/C17H16N4O7S/c1-10-5-3-4-6-13(10)18-17(23)16(11(2)22)20-19-14-8-7-12(29(26,27)28)9-15(14)21(24)25/h3-9,16H,1-2H3,(H,18,23)(H,26,27,28)/b20-19+
InChIKeySNFDYKQTKIEAFN-FMQUCBEESA-N
MW420.40 g/mol
LogP2.83
Rot. Bonds7

About 4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid

4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid (PubChem CID 21115874) has the molecular formula C17H16N4O7S and a molecular weight of 420.40 g/mol. Its IUPAC name is 4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid
PubChem CID21115874
Molecular FormulaC17H16N4O7S
Molecular Weight420.40 g/mol
Exact Mass420.07
IUPAC Name4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid
SMILESCC(=O)C(/N=N/c1ccc(S(=O)(=O)O)cc1[N+](=O)[O-])C(=O)Nc1ccccc1C
InChIInChI=1S/C17H16N4O7S/c1-10-5-3-4-6-13(10)18-17(23)16(11(2)22)20-19-14-8-7-12(29(26,27)28)9-15(14)21(24)25/h3-9,16H,1-2H3,(H,18,23)(H,26,27,28)/b20-19+
InChIKeySNFDYKQTKIEAFN-FMQUCBEESA-N
XLogP2.83
TPSA168.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-(5-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide
CID 57349604
strontium;4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-nitrobenzenesulfonic acid;2-[(2-nitro-4-sulfonatophenyl)diazenyl]-3-oxo-N-phenylbutanimidate
CID 170846363
4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-[methyl(oxido)azaniumyl]benzenesulfonate
CID 163874671
N-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxobutanamide
CID 71435005
(2R)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047866
(2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047865
N-(2-methoxyphenyl)-2-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxobutanamide
CID 58587331
barium(2+);5-chloro-4-methyl-2-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonic acid;2-[(4-chloro-5-methyl-2-sulfonatophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanimidate
CID 170841659
(2S)-2-[[2-chloro-4-[3-chloro-4-[[(2S)-1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide
CID 99649677
[1,1'-Biphenyl]-2,2'-disulfonic acid,5,5'-dimethyl-4,4'-bis[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]-,disodium salt
CID 156595455
2-[[2-[[4-[4-[[1-(2-carboxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]benzoic acid
CID 102145337
(2R)-N-naphthalen-1-yl-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide
CID 98517780

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid?
The IUPAC name of 4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid (CID 21115874) is 4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid.
What is the SMILES notation for 4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid?
The canonical SMILES for 4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid is CC(=O)C(/N=N/c1ccc(S(=O)(=O)O)cc1[N+](=O)[O-])C(=O)Nc1ccccc1C.
What is the InChIKey of 4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid?
The InChIKey is SNFDYKQTKIEAFN-FMQUCBEESA-N. The full InChI is InChI=1S/C17H16N4O7S/c1-10-5-3-4-6-13(10)18-17(23)16(11(2)22)20-19-14-8-7-12(29(26,27)28)9-15(14)21(24)25/h3-9,16H,1-2H3,(H,18,23)(H,26,27,28)/b20-19+.
What are the key properties of 4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid?
4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid has a molecular weight of 420.40 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid is sourced from PubChem (CID 21115874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).