sodium 4-acetamido-5-hydroxy-8-[(4-sulfamoylphenyl)diazenyl]naphthalene-1-sulfonate

C18H15N4NaO7S2 — CID 135593875

IUPACsodium 4-acetamido-5-hydroxy-8-[(4-sulfamoylphenyl)diazenyl]naphthalene-1-sulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)[O-])c2c(/N=N/c3ccc(S(N)(=O)=O)cc3)ccc(O)c12.[Na+]
InChIInChI=1S/C18H16N4O7S2.Na/c1-10(23)20-13-7-9-16(31(27,28)29)18-14(6-8-15(24)17(13)18)22-21-11-2-4-12(5-3-11)30(19,25)26;/h2-9,24H,1H3,(H,20,23)(H2,19,25,26)(H,27,28,29);/q;+1/p-1/b22-21+;
InChIKeyMYQNLKLVSGDHNB-QUABFQRHSA-M
MW486.46 g/mol
LogP-0.53
Rot. Bonds5

About sodium 4-acetamido-5-hydroxy-8-[(4-sulfamoylphenyl)diazenyl]naphthalene-1-sulfonate

sodium 4-acetamido-5-hydroxy-8-[(4-sulfamoylphenyl)diazenyl]naphthalene-1-sulfonate (PubChem CID 135593875) has the molecular formula C18H15N4NaO7S2 and a molecular weight of 486.46 g/mol. Its IUPAC name is sodium 4-acetamido-5-hydroxy-8-[(4-sulfamoylphenyl)diazenyl]naphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 4-acetamido-5-hydroxy-8-[(4-sulfamoylphenyl)diazenyl]naphthalene-1-sulfonate
PubChem CID135593875
Molecular FormulaC18H15N4NaO7S2
Molecular Weight486.46 g/mol
Exact Mass486.03
IUPAC Namesodium 4-acetamido-5-hydroxy-8-[(4-sulfamoylphenyl)diazenyl]naphthalene-1-sulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)[O-])c2c(/N=N/c3ccc(S(N)(=O)=O)cc3)ccc(O)c12.[Na+]
InChIInChI=1S/C18H16N4O7S2.Na/c1-10(23)20-13-7-9-16(31(27,28)29)18-14(6-8-15(24)17(13)18)22-21-11-2-4-12(5-3-11)30(19,25)26;/h2-9,24H,1H3,(H,20,23)(H2,19,25,26)(H,27,28,29);/q;+1/p-1/b22-21+;
InChIKeyMYQNLKLVSGDHNB-QUABFQRHSA-M
XLogP-0.53
TPSA191.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 5-0.53
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

6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate
CID 171319022
tetrasodium;4-acetamido-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate
CID 170839376
disodium;6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate;4-(benzylamino)benzenesulfonamide
CID 173058194
disodium;4-acetamido-2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59794906
disodium;8-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-5-aminonaphthalene-2-sulfonate
CID 21118095
sodium 3-[(4-acetamidophenyl)diazenyl]-4-amino-5-hydroxy-6-phenyldiazenylnaphthalene-1-sulfonate
CID 135666601
hexasodium;4-amino-8-[[4-[2-[4-[(5-amino-4-hydroxy-6,8-disulfonatonaphthalen-1-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
CID 138395883
disodium;4-acetamido-2-methyl-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59858344
5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 5181158
2-acetamido-5-[(2-hydroxy-5-methylphenyl)diazenyl]benzenesulfonic acid
CID 135764710
dilithium;6-[[5-acetamido-2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-amino-5-hydroxynaphthalene-1,3-disulfonate
CID 140666096
4-acetamido-6-[(4-acetamidophenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
CID 135517467

Frequently Asked Questions

What is the IUPAC name of sodium 4-acetamido-5-hydroxy-8-[(4-sulfamoylphenyl)diazenyl]naphthalene-1-sulfonate?
The IUPAC name of sodium 4-acetamido-5-hydroxy-8-[(4-sulfamoylphenyl)diazenyl]naphthalene-1-sulfonate (CID 135593875) is sodium 4-acetamido-5-hydroxy-8-[(4-sulfamoylphenyl)diazenyl]naphthalene-1-sulfonate.
What is the SMILES notation for sodium 4-acetamido-5-hydroxy-8-[(4-sulfamoylphenyl)diazenyl]naphthalene-1-sulfonate?
The canonical SMILES for sodium 4-acetamido-5-hydroxy-8-[(4-sulfamoylphenyl)diazenyl]naphthalene-1-sulfonate is CC(=O)Nc1ccc(S(=O)(=O)[O-])c2c(/N=N/c3ccc(S(N)(=O)=O)cc3)ccc(O)c12.[Na+].
What is the InChIKey of sodium 4-acetamido-5-hydroxy-8-[(4-sulfamoylphenyl)diazenyl]naphthalene-1-sulfonate?
The InChIKey is MYQNLKLVSGDHNB-QUABFQRHSA-M. The full InChI is InChI=1S/C18H16N4O7S2.Na/c1-10(23)20-13-7-9-16(31(27,28)29)18-14(6-8-15(24)17(13)18)22-21-11-2-4-12(5-3-11)30(19,25)26;/h2-9,24H,1H3,(H,20,23)(H2,19,25,26)(H,27,28,29);/q;+1/p-1/b22-21+;.
What are the key properties of sodium 4-acetamido-5-hydroxy-8-[(4-sulfamoylphenyl)diazenyl]naphthalene-1-sulfonate?
sodium 4-acetamido-5-hydroxy-8-[(4-sulfamoylphenyl)diazenyl]naphthalene-1-sulfonate has a molecular weight of 486.46 g/mol, XLogP of -0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-acetamido-5-hydroxy-8-[(4-sulfamoylphenyl)diazenyl]naphthalene-1-sulfonate is sourced from PubChem (CID 135593875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).