7-[(4-benzamidobenzoyl)amino]-3-[[4-[(4-hydroperoxysulfinylphenyl)diazenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfinoperoxoic acid

C36H26N6O9S2 — CID 6787005

IUPAC7-[(4-benzamidobenzoyl)amino]-3-[[4-[(4-hydroperoxysulfinylphenyl)diazenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfinoperoxoic acid
SMILESO=C(Nc1ccc(C(=O)Nc2ccc3c(c2)C=C(S(=O)OO)C(=NNc2ccc(/N=N/c4ccc(S(=O)OO)cc4)cc2)C3=O)cc1)c1ccccc1
InChIInChI=1S/C36H26N6O9S2/c43-34-31-19-16-29(38-36(45)23-6-8-25(9-7-23)37-35(44)22-4-2-1-3-5-22)20-24(31)21-32(53(49)51-47)33(34)42-41-27-12-10-26(11-13-27)39-40-28-14-17-30(18-15-28)52(48)50-46/h1-21,41,46-47H,(H,37,44)(H,38,45)/b40-39+,42-33?
InChIKeyFEBYQEWWWSHUCS-ANEGVNBDSA-N
MW750.77 g/mol
LogP7.28
Rot. Bonds12

About 7-[(4-benzamidobenzoyl)amino]-3-[[4-[(4-hydroperoxysulfinylphenyl)diazenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfinoperoxoic acid

7-[(4-benzamidobenzoyl)amino]-3-[[4-[(4-hydroperoxysulfinylphenyl)diazenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfinoperoxoic acid (PubChem CID 6787005) has the molecular formula C36H26N6O9S2 and a molecular weight of 750.77 g/mol. Its IUPAC name is 7-[(4-benzamidobenzoyl)amino]-3-[[4-[(4-hydroperoxysulfinylphenyl)diazenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfinoperoxoic acid.

Molecular Properties

Compound Name7-[(4-benzamidobenzoyl)amino]-3-[[4-[(4-hydroperoxysulfinylphenyl)diazenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfinoperoxoic acid
PubChem CID6787005
Molecular FormulaC36H26N6O9S2
Molecular Weight750.77 g/mol
Exact Mass750.12
IUPAC Name7-[(4-benzamidobenzoyl)amino]-3-[[4-[(4-hydroperoxysulfinylphenyl)diazenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfinoperoxoic acid
SMILESO=C(Nc1ccc(C(=O)Nc2ccc3c(c2)C=C(S(=O)OO)C(=NNc2ccc(/N=N/c4ccc(S(=O)OO)cc4)cc2)C3=O)cc1)c1ccccc1
InChIInChI=1S/C36H26N6O9S2/c43-34-31-19-16-29(38-36(45)23-6-8-25(9-7-23)37-35(44)22-4-2-1-3-5-22)20-24(31)21-32(53(49)51-47)33(34)42-41-27-12-10-26(11-13-27)39-40-28-14-17-30(18-15-28)52(48)50-46/h1-21,41,46-47H,(H,37,44)(H,38,45)/b40-39+,42-33?
InChIKeyFEBYQEWWWSHUCS-ANEGVNBDSA-N
XLogP7.28
TPSA217.44 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.77
LogP ≤ 57.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[[4-[2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137145956
7-[(4-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate
CID 6784974
trisodium;2-[(2Z)-2-[6-[[4-[2-(6-benzamido-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylbenzoyl]amino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate
CID 172966728
3-[2-[1-oxo-6-[[5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate
CID 6815614
(3E)-6-acetamido-4-oxo-3-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
CID 5479856
(3Z)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
CID 5474071
ethane;N-phenyl-4-phenyldiazenylbenzamide
CID 159586308
N-[4-[(4-cyanophenyl)diazenyl]phenyl]benzamide
CID 58861214
N-(4-phenyldiazenylphenyl)-4-(trifluoromethoxy)benzamide
CID 7927077
4-acetamido-N-[4-[(4-acetamidophenyl)diazenyl]phenyl]benzamide
CID 130360401
N-[(7Z)-7-[(4-benzamidophenyl)hydrazinylidene]-8-oxo-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid
CID 136897508
(3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
CID 20845102

Frequently Asked Questions

What is the IUPAC name of 7-[(4-benzamidobenzoyl)amino]-3-[[4-[(4-hydroperoxysulfinylphenyl)diazenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfinoperoxoic acid?
The IUPAC name of 7-[(4-benzamidobenzoyl)amino]-3-[[4-[(4-hydroperoxysulfinylphenyl)diazenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfinoperoxoic acid (CID 6787005) is 7-[(4-benzamidobenzoyl)amino]-3-[[4-[(4-hydroperoxysulfinylphenyl)diazenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfinoperoxoic acid.
What is the SMILES notation for 7-[(4-benzamidobenzoyl)amino]-3-[[4-[(4-hydroperoxysulfinylphenyl)diazenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfinoperoxoic acid?
The canonical SMILES for 7-[(4-benzamidobenzoyl)amino]-3-[[4-[(4-hydroperoxysulfinylphenyl)diazenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfinoperoxoic acid is O=C(Nc1ccc(C(=O)Nc2ccc3c(c2)C=C(S(=O)OO)C(=NNc2ccc(/N=N/c4ccc(S(=O)OO)cc4)cc2)C3=O)cc1)c1ccccc1.
What is the InChIKey of 7-[(4-benzamidobenzoyl)amino]-3-[[4-[(4-hydroperoxysulfinylphenyl)diazenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfinoperoxoic acid?
The InChIKey is FEBYQEWWWSHUCS-ANEGVNBDSA-N. The full InChI is InChI=1S/C36H26N6O9S2/c43-34-31-19-16-29(38-36(45)23-6-8-25(9-7-23)37-35(44)22-4-2-1-3-5-22)20-24(31)21-32(53(49)51-47)33(34)42-41-27-12-10-26(11-13-27)39-40-28-14-17-30(18-15-28)52(48)50-46/h1-21,41,46-47H,(H,37,44)(H,38,45)/b40-39+,42-33?.
What are the key properties of 7-[(4-benzamidobenzoyl)amino]-3-[[4-[(4-hydroperoxysulfinylphenyl)diazenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfinoperoxoic acid?
7-[(4-benzamidobenzoyl)amino]-3-[[4-[(4-hydroperoxysulfinylphenyl)diazenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfinoperoxoic acid has a molecular weight of 750.77 g/mol, XLogP of 7.28, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-benzamidobenzoyl)amino]-3-[[4-[(4-hydroperoxysulfinylphenyl)diazenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfinoperoxoic acid is sourced from PubChem (CID 6787005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).