5-[[4-[(3-aminobenzoyl)amino]-5-methoxy-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid

C22H20N4O8S — CID 3020222

IUPAC5-[[4-[(3-aminobenzoyl)amino]-5-methoxy-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid
SMILESCOc1cc(/N=N/c2cc(C(=O)O)c(O)c(S(=O)(=O)O)c2)c(C)cc1NC(=O)c1cccc(N)c1
InChIInChI=1S/C22H20N4O8S/c1-11-6-17(24-21(28)12-4-3-5-13(23)7-12)18(34-2)10-16(11)26-25-14-8-15(22(29)30)20(27)19(9-14)35(31,32)33/h3-10,27H,23H2,1-2H3,(H,24,28)(H,29,30)(H,31,32,33)/b26-25+
InChIKeyBUQAUTCFQDXNMT-OCEACIFDSA-N
MW500.49 g/mol
LogP3.90
Rot. Bonds7

About 5-[[4-[(3-aminobenzoyl)amino]-5-methoxy-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid

5-[[4-[(3-aminobenzoyl)amino]-5-methoxy-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid (PubChem CID 3020222) has the molecular formula C22H20N4O8S and a molecular weight of 500.49 g/mol. Its IUPAC name is 5-[[4-[(3-aminobenzoyl)amino]-5-methoxy-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid.

Molecular Properties

Compound Name5-[[4-[(3-aminobenzoyl)amino]-5-methoxy-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid
PubChem CID3020222
Molecular FormulaC22H20N4O8S
Molecular Weight500.49 g/mol
Exact Mass500.10
IUPAC Name5-[[4-[(3-aminobenzoyl)amino]-5-methoxy-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid
SMILESCOc1cc(/N=N/c2cc(C(=O)O)c(O)c(S(=O)(=O)O)c2)c(C)cc1NC(=O)c1cccc(N)c1
InChIInChI=1S/C22H20N4O8S/c1-11-6-17(24-21(28)12-4-3-5-13(23)7-12)18(34-2)10-16(11)26-25-14-8-15(22(29)30)20(27)19(9-14)35(31,32)33/h3-10,27H,23H2,1-2H3,(H,24,28)(H,29,30)(H,31,32,33)/b26-25+
InChIKeyBUQAUTCFQDXNMT-OCEACIFDSA-N
XLogP3.90
TPSA200.97 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.49
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-aminobenzoyl)amino]-2-hydroxy-3-sulfobenzoic acid
CID 53424613
3-amino-N-[3-[[4-[[N-[4-[[3-[[(3-aminophenyl)-hydroxymethylidene]amino]-2-methyl-5-sulfophenyl]diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]-2-methyl-5-sulfophenyl]benzenecarboximidic acid
CID 136795480
3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 85038775
3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586510
trisodium;3-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]anilino]-hydroxymethylidene]amino]-N-[5-[(3-carboxy-4-oxido-5-sulfophenyl)diazenyl]-2-methoxy-4-methylphenyl]benzenecarboximidate
CID 170845563
3-[[4-[(4-aminobenzoyl)amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586570
4-benzamido-2,5-dimethoxybenzenesulfonic acid
CID 102438408
7-[[4-[(4-aminobenzoyl)amino]-5-[2-[2-[2-[2-[(4-aminobenzoyl)amino]-5-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4-methylphenoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89274719
2-hydroxy-5-[(4-methoxy-3-sulfophenyl)diazenyl]benzoic acid
CID 136736042
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
4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586527
2-[[2-acetamido-4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxyphenyl]diazenyl]-5-sulfobenzoic acid
CID 136612883

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3-aminobenzoyl)amino]-5-methoxy-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid?
The IUPAC name of 5-[[4-[(3-aminobenzoyl)amino]-5-methoxy-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid (CID 3020222) is 5-[[4-[(3-aminobenzoyl)amino]-5-methoxy-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid.
What is the SMILES notation for 5-[[4-[(3-aminobenzoyl)amino]-5-methoxy-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid?
The canonical SMILES for 5-[[4-[(3-aminobenzoyl)amino]-5-methoxy-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid is COc1cc(/N=N/c2cc(C(=O)O)c(O)c(S(=O)(=O)O)c2)c(C)cc1NC(=O)c1cccc(N)c1.
What is the InChIKey of 5-[[4-[(3-aminobenzoyl)amino]-5-methoxy-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid?
The InChIKey is BUQAUTCFQDXNMT-OCEACIFDSA-N. The full InChI is InChI=1S/C22H20N4O8S/c1-11-6-17(24-21(28)12-4-3-5-13(23)7-12)18(34-2)10-16(11)26-25-14-8-15(22(29)30)20(27)19(9-14)35(31,32)33/h3-10,27H,23H2,1-2H3,(H,24,28)(H,29,30)(H,31,32,33)/b26-25+.
What are the key properties of 5-[[4-[(3-aminobenzoyl)amino]-5-methoxy-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid?
5-[[4-[(3-aminobenzoyl)amino]-5-methoxy-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid has a molecular weight of 500.49 g/mol, XLogP of 3.90, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3-aminobenzoyl)amino]-5-methoxy-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid is sourced from PubChem (CID 3020222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).