2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonamide

C17H14N4O5S — CID 136663406

IUPAC2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonamide
SMILESCc1cc(/N=N/c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)c2ccccc2c1O
InChIInChI=1S/C17H14N4O5S/c1-10-8-15(12-4-2-3-5-13(12)17(10)22)20-19-14-7-6-11(21(23)24)9-16(14)27(18,25)26/h2-9,22H,1H3,(H2,18,25,26)/b20-19+
InChIKeyVSAAEDDXMDIROI-FMQUCBEESA-N
MW386.39 g/mol
LogP3.82
Rot. Bonds4

About 2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonamide

2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonamide (PubChem CID 136663406) has the molecular formula C17H14N4O5S and a molecular weight of 386.39 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonamide
PubChem CID136663406
Molecular FormulaC17H14N4O5S
Molecular Weight386.39 g/mol
Exact Mass386.07
IUPAC Name2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonamide
SMILESCc1cc(/N=N/c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)c2ccccc2c1O
InChIInChI=1S/C17H14N4O5S/c1-10-8-15(12-4-2-3-5-13(12)17(10)22)20-19-14-7-6-11(21(23)24)9-16(14)27(18,25)26/h2-9,22H,1H3,(H2,18,25,26)/b20-19+
InChIKeyVSAAEDDXMDIROI-FMQUCBEESA-N
XLogP3.82
TPSA148.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 53.82
H-Bond Donors ≤ 52
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonamide (CID 136663406) is 2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonamide is Cc1cc(/N=N/c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)c2ccccc2c1O.
What is the InChIKey of 2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonamide?
The InChIKey is VSAAEDDXMDIROI-FMQUCBEESA-N. The full InChI is InChI=1S/C17H14N4O5S/c1-10-8-15(12-4-2-3-5-13(12)17(10)22)20-19-14-7-6-11(21(23)24)9-16(14)27(18,25)26/h2-9,22H,1H3,(H2,18,25,26)/b20-19+.
What are the key properties of 2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonamide?
2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonamide has a molecular weight of 386.39 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-methylnaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 136663406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).