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

C27H23N5O6S — CID 143586527

IUPAC4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
SMILESCOc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1NC(=O)c1ccc(/N=N/c2ccc(O)c(C)c2)cc1
InChIInChI=1S/C27H23N5O6S/c1-17-15-21(10-14-25(17)33)31-29-19-5-3-18(4-6-19)27(34)28-24-13-9-22(16-26(24)38-2)32-30-20-7-11-23(12-8-20)39(35,36)37/h3-16,33H,1-2H3,(H,28,34)(H,35,36,37)/b31-29+,32-30+
InChIKeyRXCYMAJSHJGPTP-JWTBXLROSA-N
MW545.58 g/mol
LogP7.04
Rot. Bonds8

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

4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid (PubChem CID 143586527) has the molecular formula C27H23N5O6S and a molecular weight of 545.58 g/mol. Its IUPAC name is 4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
PubChem CID143586527
Molecular FormulaC27H23N5O6S
Molecular Weight545.58 g/mol
Exact Mass545.14
IUPAC Name4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
SMILESCOc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1NC(=O)c1ccc(/N=N/c2ccc(O)c(C)c2)cc1
InChIInChI=1S/C27H23N5O6S/c1-17-15-21(10-14-25(17)33)31-29-19-5-3-18(4-6-19)27(34)28-24-13-9-22(16-26(24)38-2)32-30-20-7-11-23(12-8-20)39(35,36)37/h3-16,33H,1-2H3,(H,28,34)(H,35,36,37)/b31-29+,32-30+
InChIKeyRXCYMAJSHJGPTP-JWTBXLROSA-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-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586510
3-[[4-[(4-aminobenzoyl)amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586570
CID 170841644
CID 170841644
3-[[3-methoxy-4-[[2-methoxy-4-[[3-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid
CID 21339241
2-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]phenyl]methylamino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 143586589
8-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 143586591
3-[(4-chlorobenzoyl)amino]-4-methoxybenzenesulfonic acid
CID 139946873
N-(4-fluoro-2-methoxyphenyl)-4-methylsulfonylbenzamide
CID 32608747
4-ethylsulfonyl-N-[4-[4-[(4-ethylsulfonylbenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
CID 43981188
dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate
CID 136863325
N-(2,4-dibromo-5-methoxyphenyl)-4-hydroxy-3-methylbenzamide
CID 107676866
4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 89359765

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid (CID 143586527) is 4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid is COc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1NC(=O)c1ccc(/N=N/c2ccc(O)c(C)c2)cc1.
What is the InChIKey of 4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?
The InChIKey is RXCYMAJSHJGPTP-JWTBXLROSA-N. The full InChI is InChI=1S/C27H23N5O6S/c1-17-15-21(10-14-25(17)33)31-29-19-5-3-18(4-6-19)27(34)28-24-13-9-22(16-26(24)38-2)32-30-20-7-11-23(12-8-20)39(35,36)37/h3-16,33H,1-2H3,(H,28,34)(H,35,36,37)/b31-29+,32-30+.
What are the key properties of 4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?
4-[[4-[[4-[(4-hydroxy-3-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 4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 143586527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).