methyl 6-amino-4-hydroxy-5-[[2-(phenylsulfamoyl)phenyl]diazenyl]naphthalene-2-sulfonate

C23H20N4O6S2 — CID 161224538

IUPACmethyl 6-amino-4-hydroxy-5-[[2-(phenylsulfamoyl)phenyl]diazenyl]naphthalene-2-sulfonate
SMILESCOS(=O)(=O)c1cc(O)c2c(/N=N/c3ccccc3S(=O)(=O)Nc3ccccc3)c(N)ccc2c1
InChIInChI=1S/C23H20N4O6S2/c1-33-35(31,32)17-13-15-11-12-18(24)23(22(15)20(28)14-17)26-25-19-9-5-6-10-21(19)34(29,30)27-16-7-3-2-4-8-16/h2-14,27-28H,24H2,1H3/b26-25+
InChIKeyZDEHUJSQEYJTKX-OCEACIFDSA-N
MW512.57 g/mol
LogP4.68
Rot. Bonds7

About methyl 6-amino-4-hydroxy-5-[[2-(phenylsulfamoyl)phenyl]diazenyl]naphthalene-2-sulfonate

methyl 6-amino-4-hydroxy-5-[[2-(phenylsulfamoyl)phenyl]diazenyl]naphthalene-2-sulfonate (PubChem CID 161224538) has the molecular formula C23H20N4O6S2 and a molecular weight of 512.57 g/mol. Its IUPAC name is methyl 6-amino-4-hydroxy-5-[[2-(phenylsulfamoyl)phenyl]diazenyl]naphthalene-2-sulfonate.

Molecular Properties

Compound Namemethyl 6-amino-4-hydroxy-5-[[2-(phenylsulfamoyl)phenyl]diazenyl]naphthalene-2-sulfonate
PubChem CID161224538
Molecular FormulaC23H20N4O6S2
Molecular Weight512.57 g/mol
Exact Mass512.08
IUPAC Namemethyl 6-amino-4-hydroxy-5-[[2-(phenylsulfamoyl)phenyl]diazenyl]naphthalene-2-sulfonate
SMILESCOS(=O)(=O)c1cc(O)c2c(/N=N/c3ccccc3S(=O)(=O)Nc3ccccc3)c(N)ccc2c1
InChIInChI=1S/C23H20N4O6S2/c1-33-35(31,32)17-13-15-11-12-18(24)23(22(15)20(28)14-17)26-25-19-9-5-6-10-21(19)34(29,30)27-16-7-3-2-4-8-16/h2-14,27-28H,24H2,1H3/b26-25+
InChIKeyZDEHUJSQEYJTKX-OCEACIFDSA-N
XLogP4.68
TPSA160.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 54.68
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_1', 'substructure': 'N/A'}

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Related Compounds

methyl 6-amino-5-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 161224539
methyl 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 159373644
sodium 5-[[2-[(4-acetamidophenyl)-phenylsulfamoyl]phenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate
CID 135765401
6-amino-4-hydroxy-5-[[2-sulfo-4-[(2-sulfobenzoyl)amino]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135573290
4-[[6-amino-5-[[2-[4-[(2-chloroacetyl)amino]phenoxy]sulfonylphenyl]diazenyl]-4-hydroxynaphthalen-2-yl]sulfonyl-ethylamino]benzenesulfonic acid
CID 135570502
6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137194224
CID 170846621
CID 170846621
sodium 6-amino-5-[[2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-propylsulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 135765411
diazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 136786560
CID 170853974
CID 170853974
disodium;6-amino-4-hydroxy-5-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonate
CID 165363023
6-amino-4-hydroxy-5-[[4-[(4-methyl-2-sulfophenyl)sulfamoyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 3023377

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-4-hydroxy-5-[[2-(phenylsulfamoyl)phenyl]diazenyl]naphthalene-2-sulfonate?
The IUPAC name of methyl 6-amino-4-hydroxy-5-[[2-(phenylsulfamoyl)phenyl]diazenyl]naphthalene-2-sulfonate (CID 161224538) is methyl 6-amino-4-hydroxy-5-[[2-(phenylsulfamoyl)phenyl]diazenyl]naphthalene-2-sulfonate.
What is the SMILES notation for methyl 6-amino-4-hydroxy-5-[[2-(phenylsulfamoyl)phenyl]diazenyl]naphthalene-2-sulfonate?
The canonical SMILES for methyl 6-amino-4-hydroxy-5-[[2-(phenylsulfamoyl)phenyl]diazenyl]naphthalene-2-sulfonate is COS(=O)(=O)c1cc(O)c2c(/N=N/c3ccccc3S(=O)(=O)Nc3ccccc3)c(N)ccc2c1.
What is the InChIKey of methyl 6-amino-4-hydroxy-5-[[2-(phenylsulfamoyl)phenyl]diazenyl]naphthalene-2-sulfonate?
The InChIKey is ZDEHUJSQEYJTKX-OCEACIFDSA-N. The full InChI is InChI=1S/C23H20N4O6S2/c1-33-35(31,32)17-13-15-11-12-18(24)23(22(15)20(28)14-17)26-25-19-9-5-6-10-21(19)34(29,30)27-16-7-3-2-4-8-16/h2-14,27-28H,24H2,1H3/b26-25+.
What are the key properties of methyl 6-amino-4-hydroxy-5-[[2-(phenylsulfamoyl)phenyl]diazenyl]naphthalene-2-sulfonate?
methyl 6-amino-4-hydroxy-5-[[2-(phenylsulfamoyl)phenyl]diazenyl]naphthalene-2-sulfonate has a molecular weight of 512.57 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-4-hydroxy-5-[[2-(phenylsulfamoyl)phenyl]diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 161224538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).