5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid

C32H28N6O10S2 — CID 56842487

IUPAC5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
SMILESCC(=O)C(/N=N/c1ccc(-c2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccccc3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C32H28N6O10S2/c1-19(39)29(31(41)33-21-9-5-3-6-10-21)37-35-23-13-15-25(27(17-23)49(43,44)45)26-16-14-24(18-28(26)50(46,47)48)36-38-30(20(2)40)32(42)34-22-11-7-4-8-12-22/h3-18,29-30H,1-2H3,(H,33,41)(H,34,42)(H,43,44,45)(H,46,47,48)/b37-35+,38-36+
InChIKeyNHVRARFGUBOUQJ-ATXIYDNESA-N
MW720.74 g/mol
LogP5.21
Rot. Bonds13

About 5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid

5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid (PubChem CID 56842487) has the molecular formula C32H28N6O10S2 and a molecular weight of 720.74 g/mol. Its IUPAC name is 5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
PubChem CID56842487
Molecular FormulaC32H28N6O10S2
Molecular Weight720.74 g/mol
Exact Mass720.13
IUPAC Name5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
SMILESCC(=O)C(/N=N/c1ccc(-c2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccccc3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C32H28N6O10S2/c1-19(39)29(31(41)33-21-9-5-3-6-10-21)37-35-23-13-15-25(27(17-23)49(43,44)45)26-16-14-24(18-28(26)50(46,47)48)36-38-30(20(2)40)32(42)34-22-11-7-4-8-12-22/h3-18,29-30H,1-2H3,(H,33,41)(H,34,42)(H,43,44,45)(H,46,47,48)/b37-35+,38-36+
InChIKeyNHVRARFGUBOUQJ-ATXIYDNESA-N
XLogP5.21
TPSA250.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.74
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[1,1'-Biphenyl]-2,2'-disulfonic acid,5,5'-dimethyl-4,4'-bis[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]-,disodium salt
CID 156595455
4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid
CID 87187557
ethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide
CID 90704054
(2R)-2-[[3-chloro-4-(diethylamino)phenyl]diazenyl]-3-oxo-N-phenylbutanamide
CID 99120067
2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-phenylbutanamide;ethane
CID 123842474
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
(2R)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047866
(2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047865
(2S)-N-(4-chlorophenyl)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide
CID 98517907
4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide
CID 101374336
3-[[1-[3-[(2,2-dimethyl-4-phenylpentanoyl)amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide
CID 123363192
3-[[1,3-dioxo-1-[3-(prop-2-enoylamino)anilino]butan-2-yl]diazenyl]benzamide
CID 123447137

Frequently Asked Questions

What is the IUPAC name of 5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid?
The IUPAC name of 5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid (CID 56842487) is 5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid?
The canonical SMILES for 5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid is CC(=O)C(/N=N/c1ccc(-c2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccccc3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)C(=O)Nc1ccccc1.
What is the InChIKey of 5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid?
The InChIKey is NHVRARFGUBOUQJ-ATXIYDNESA-N. The full InChI is InChI=1S/C32H28N6O10S2/c1-19(39)29(31(41)33-21-9-5-3-6-10-21)37-35-23-13-15-25(27(17-23)49(43,44)45)26-16-14-24(18-28(26)50(46,47)48)36-38-30(20(2)40)32(42)34-22-11-7-4-8-12-22/h3-18,29-30H,1-2H3,(H,33,41)(H,34,42)(H,43,44,45)(H,46,47,48)/b37-35+,38-36+.
What are the key properties of 5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid?
5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid has a molecular weight of 720.74 g/mol, XLogP of 5.21, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid is sourced from PubChem (CID 56842487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).