sodium 6-amino-5-[[3-[(2-ethylphenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate

C24H21N4NaO6S2 — CID 135750084

IUPACsodium 6-amino-5-[[3-[(2-ethylphenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
SMILESCCc1ccccc1NS(=O)(=O)c1cccc(/N=N/c2c(N)ccc3cc(S(=O)(=O)[O-])cc(O)c23)c1.[Na+]
InChIInChI=1S/C24H22N4O6S2.Na/c1-2-15-6-3-4-9-21(15)28-35(30,31)18-8-5-7-17(13-18)26-27-24-20(25)11-10-16-12-19(36(32,33)34)14-22(29)23(16)24;/h3-14,28-29H,2,25H2,1H3,(H,32,33,34);/q;+1/p-1/b27-26+;
InChIKeyROIIDZMSAUCGAZ-JGUILPGDSA-M
MW548.58 g/mol
LogP1.81
Rot. Bonds7

About sodium 6-amino-5-[[3-[(2-ethylphenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate

sodium 6-amino-5-[[3-[(2-ethylphenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate (PubChem CID 135750084) has the molecular formula C24H21N4NaO6S2 and a molecular weight of 548.58 g/mol. Its IUPAC name is sodium 6-amino-5-[[3-[(2-ethylphenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 6-amino-5-[[3-[(2-ethylphenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
PubChem CID135750084
Molecular FormulaC24H21N4NaO6S2
Molecular Weight548.58 g/mol
Exact Mass548.08
IUPAC Namesodium 6-amino-5-[[3-[(2-ethylphenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
SMILESCCc1ccccc1NS(=O)(=O)c1cccc(/N=N/c2c(N)ccc3cc(S(=O)(=O)[O-])cc(O)c23)c1.[Na+]
InChIInChI=1S/C24H22N4O6S2.Na/c1-2-15-6-3-4-9-21(15)28-35(30,31)18-8-5-7-17(13-18)26-27-24-20(25)11-10-16-12-19(36(32,33)34)14-22(29)23(16)24;/h3-14,28-29H,2,25H2,1H3,(H,32,33,34);/q;+1/p-1/b27-26+;
InChIKeyROIIDZMSAUCGAZ-JGUILPGDSA-M
XLogP1.81
TPSA174.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 51.81
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of sodium 6-amino-5-[[3-[(2-ethylphenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate?
The IUPAC name of sodium 6-amino-5-[[3-[(2-ethylphenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate (CID 135750084) is sodium 6-amino-5-[[3-[(2-ethylphenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate.
What is the SMILES notation for sodium 6-amino-5-[[3-[(2-ethylphenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate?
The canonical SMILES for sodium 6-amino-5-[[3-[(2-ethylphenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate is CCc1ccccc1NS(=O)(=O)c1cccc(/N=N/c2c(N)ccc3cc(S(=O)(=O)[O-])cc(O)c23)c1.[Na+].
What is the InChIKey of sodium 6-amino-5-[[3-[(2-ethylphenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate?
The InChIKey is ROIIDZMSAUCGAZ-JGUILPGDSA-M. The full InChI is InChI=1S/C24H22N4O6S2.Na/c1-2-15-6-3-4-9-21(15)28-35(30,31)18-8-5-7-17(13-18)26-27-24-20(25)11-10-16-12-19(36(32,33)34)14-22(29)23(16)24;/h3-14,28-29H,2,25H2,1H3,(H,32,33,34);/q;+1/p-1/b27-26+;.
What are the key properties of sodium 6-amino-5-[[3-[(2-ethylphenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate?
sodium 6-amino-5-[[3-[(2-ethylphenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate has a molecular weight of 548.58 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-amino-5-[[3-[(2-ethylphenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate is sourced from PubChem (CID 135750084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).