sodium 7-amino-5-[[4-(phenylsulfamoyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate

C22H17N4NaO6S2 — CID 101323668

IUPACsodium 7-amino-5-[[4-(phenylsulfamoyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate
SMILESNc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c2cc(S(=O)(=O)O)cc([O-])c2c1.[Na+]
InChIInChI=1S/C22H18N4O6S2.Na/c23-14-10-20-19(12-18(13-22(20)27)34(30,31)32)21(11-14)25-24-15-6-8-17(9-7-15)33(28,29)26-16-4-2-1-3-5-16;/h1-13,26-27H,23H2,(H,30,31,32);/q;+1/p-1/b25-24+;
InChIKeyCWZULSFHXGTPCL-QREUMGABSA-M
MW520.52 g/mol
LogP0.96
Rot. Bonds6

About sodium 7-amino-5-[[4-(phenylsulfamoyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate

sodium 7-amino-5-[[4-(phenylsulfamoyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate (PubChem CID 101323668) has the molecular formula C22H17N4NaO6S2 and a molecular weight of 520.52 g/mol. Its IUPAC name is sodium 7-amino-5-[[4-(phenylsulfamoyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate.

Molecular Properties

Compound Namesodium 7-amino-5-[[4-(phenylsulfamoyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate
PubChem CID101323668
Molecular FormulaC22H17N4NaO6S2
Molecular Weight520.52 g/mol
Exact Mass520.05
IUPAC Namesodium 7-amino-5-[[4-(phenylsulfamoyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate
SMILESNc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c2cc(S(=O)(=O)O)cc([O-])c2c1.[Na+]
InChIInChI=1S/C22H18N4O6S2.Na/c23-14-10-20-19(12-18(13-22(20)27)34(30,31)32)21(11-14)25-24-15-6-8-17(9-7-15)33(28,29)26-16-4-2-1-3-5-16;/h1-13,26-27H,23H2,(H,30,31,32);/q;+1/p-1/b25-24+;
InChIKeyCWZULSFHXGTPCL-QREUMGABSA-M
XLogP0.96
TPSA174.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-amino-8-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 171716520
6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 4189029
trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate
CID 136735980
sodium 4-phenyldiazenyl-7-sulfonaphthalen-2-olate
CID 102407197
4-chloro-N-(4-phenyldiazenylphenyl)benzenesulfonamide
CID 4289928
4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 170961674
sodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate
CID 102267652
4-chloro-3-[5-methyl-3-oxo-4-[[4-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid
CID 135686847
disodium;8-amino-2-[[4-[4-[(4-anilino-2-oxidophenyl)diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
CID 170840775
4-(benzenesulfonamido)-N-phenylbenzenesulfonamide
CID 1333712
trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
CID 135565092
sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate
CID 101119897

Frequently Asked Questions

What is the IUPAC name of sodium 7-amino-5-[[4-(phenylsulfamoyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate?
The IUPAC name of sodium 7-amino-5-[[4-(phenylsulfamoyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate (CID 101323668) is sodium 7-amino-5-[[4-(phenylsulfamoyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate.
What is the SMILES notation for sodium 7-amino-5-[[4-(phenylsulfamoyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate?
The canonical SMILES for sodium 7-amino-5-[[4-(phenylsulfamoyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate is Nc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c2cc(S(=O)(=O)O)cc([O-])c2c1.[Na+].
What is the InChIKey of sodium 7-amino-5-[[4-(phenylsulfamoyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate?
The InChIKey is CWZULSFHXGTPCL-QREUMGABSA-M. The full InChI is InChI=1S/C22H18N4O6S2.Na/c23-14-10-20-19(12-18(13-22(20)27)34(30,31)32)21(11-14)25-24-15-6-8-17(9-7-15)33(28,29)26-16-4-2-1-3-5-16;/h1-13,26-27H,23H2,(H,30,31,32);/q;+1/p-1/b25-24+;.
What are the key properties of sodium 7-amino-5-[[4-(phenylsulfamoyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate?
sodium 7-amino-5-[[4-(phenylsulfamoyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate has a molecular weight of 520.52 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-amino-5-[[4-(phenylsulfamoyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate is sourced from PubChem (CID 101323668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).