3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid

C27H23N5O6S — CID 143586510

IUPAC3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
SMILESCOc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1NC(=O)c1ccc(/N=N/c2ccc(O)cc2C)cc1
InChIInChI=1S/C27H23N5O6S/c1-17-14-22(33)11-13-24(17)32-29-19-8-6-18(7-9-19)27(34)28-25-12-10-21(16-26(25)38-2)31-30-20-4-3-5-23(15-20)39(35,36)37/h3-16,33H,1-2H3,(H,28,34)(H,35,36,37)/b31-30+,32-29+
InChIKeyIFDDXVGVNLCYGD-JUVFNHDTSA-N
MW545.58 g/mol
LogP7.04
Rot. Bonds8

About 3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid

3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid (PubChem CID 143586510) has the molecular formula C27H23N5O6S and a molecular weight of 545.58 g/mol. Its IUPAC name is 3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
PubChem CID143586510
Molecular FormulaC27H23N5O6S
Molecular Weight545.58 g/mol
Exact Mass545.14
IUPAC Name3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
SMILESCOc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1NC(=O)c1ccc(/N=N/c2ccc(O)cc2C)cc1
InChIInChI=1S/C27H23N5O6S/c1-17-14-22(33)11-13-24(17)32-29-19-8-6-18(7-9-19)27(34)28-25-12-10-21(16-26(25)38-2)31-30-20-4-3-5-23(15-20)39(35,36)37/h3-16,33H,1-2H3,(H,28,34)(H,35,36,37)/b31-30+,32-29+
InChIKeyIFDDXVGVNLCYGD-JUVFNHDTSA-N
XLogP7.04
TPSA162.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(4-aminobenzoyl)amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586570
4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586527
8-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 143586591
3-[[3-methoxy-4-[[2-methoxy-4-[[3-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid
CID 21339241
CID 170841644
CID 170841644
dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate
CID 136863325
3-[[4-[[3-[hydroxy(methoxy)phosphoryl]phenyl]carbamoylamino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 89075738
5-[[4-[(3-aminobenzoyl)amino]-5-methoxy-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid
CID 3020222
sodium;2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[[3-methoxy-4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid
CID 119057892
CID 170841645
CID 170841645
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 145189854
3-amino-5-hydroxy-6-[[4-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]-7-sulfinonaphthalene-2-sulfonic acid
CID 136981549

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid (CID 143586510) is 3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid is COc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1NC(=O)c1ccc(/N=N/c2ccc(O)cc2C)cc1.
What is the InChIKey of 3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?
The InChIKey is IFDDXVGVNLCYGD-JUVFNHDTSA-N. The full InChI is InChI=1S/C27H23N5O6S/c1-17-14-22(33)11-13-24(17)32-29-19-8-6-18(7-9-19)27(34)28-25-12-10-21(16-26(25)38-2)31-30-20-4-3-5-23(15-20)39(35,36)37/h3-16,33H,1-2H3,(H,28,34)(H,35,36,37)/b31-30+,32-29+.
What are the key properties of 3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?
3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid has a molecular weight of 545.58 g/mol, XLogP of 7.04, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 143586510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).