4-acetamido-6-[(4-acetamidophenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid

C20H18N4O6S — CID 135517467

IUPAC4-acetamido-6-[(4-acetamidophenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
SMILESCC(=O)Nc1ccc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(NC(C)=O)c3c2O)cc1
InChIInChI=1S/C20H18N4O6S/c1-11(25)21-14-4-6-15(7-5-14)23-24-17-8-3-13-9-16(31(28,29)30)10-18(22-12(2)26)19(13)20(17)27/h3-10,27H,1-2H3,(H,21,25)(H,22,26)(H,28,29,30)/b24-23+
InChIKeyAPRNDLMDJVZYRC-WCWDXBQESA-N
MW442.45 g/mol
LogP4.12
Rot. Bonds5

About 4-acetamido-6-[(4-acetamidophenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid

4-acetamido-6-[(4-acetamidophenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid (PubChem CID 135517467) has the molecular formula C20H18N4O6S and a molecular weight of 442.45 g/mol. Its IUPAC name is 4-acetamido-6-[(4-acetamidophenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-acetamido-6-[(4-acetamidophenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
PubChem CID135517467
Molecular FormulaC20H18N4O6S
Molecular Weight442.45 g/mol
Exact Mass442.09
IUPAC Name4-acetamido-6-[(4-acetamidophenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
SMILESCC(=O)Nc1ccc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(NC(C)=O)c3c2O)cc1
InChIInChI=1S/C20H18N4O6S/c1-11(25)21-14-4-6-15(7-5-14)23-24-17-8-3-13-9-16(31(28,29)30)10-18(22-12(2)26)19(13)20(17)27/h3-10,27H,1-2H3,(H,21,25)(H,22,26)(H,28,29,30)/b24-23+
InChIKeyAPRNDLMDJVZYRC-WCWDXBQESA-N
XLogP4.12
TPSA157.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 5181158
sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421961
5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136804162
4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137253692
5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136804152
5-acetamido-4-hydroxy-3-[[6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165367110
5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136928837
4-amino-5-hydroxy-6-[(2-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136951636
sodium;7-acetamidonaphthalene-2-sulfonic acid;hydride
CID 173199207
sodium 3-[(4-acetamidophenyl)diazenyl]-4-amino-5-hydroxy-6-phenyldiazenylnaphthalene-1-sulfonate
CID 135666601
N-[4-[(2,4-diaminophenyl)diazenyl]phenyl]acetamide
CID 29045
4-acetamidobenzenesulfonic acid chloride
CID 53446633

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-6-[(4-acetamidophenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 4-acetamido-6-[(4-acetamidophenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid (CID 135517467) is 4-acetamido-6-[(4-acetamidophenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 4-acetamido-6-[(4-acetamidophenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 4-acetamido-6-[(4-acetamidophenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid is CC(=O)Nc1ccc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(NC(C)=O)c3c2O)cc1.
What is the InChIKey of 4-acetamido-6-[(4-acetamidophenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is APRNDLMDJVZYRC-WCWDXBQESA-N. The full InChI is InChI=1S/C20H18N4O6S/c1-11(25)21-14-4-6-15(7-5-14)23-24-17-8-3-13-9-16(31(28,29)30)10-18(22-12(2)26)19(13)20(17)27/h3-10,27H,1-2H3,(H,21,25)(H,22,26)(H,28,29,30)/b24-23+.
What are the key properties of 4-acetamido-6-[(4-acetamidophenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid?
4-acetamido-6-[(4-acetamidophenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 442.45 g/mol, XLogP of 4.12, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-6-[(4-acetamidophenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 135517467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).