6-anilino-4-pyridin-3-ylsulfonyloxynaphthalene-2-sulfonic acid

C21H16N2O6S2 — CID 57167407

IUPAC6-anilino-4-pyridin-3-ylsulfonyloxynaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(OS(=O)(=O)c2cccnc2)c2cc(Nc3ccccc3)ccc2c1
InChIInChI=1S/C21H16N2O6S2/c24-30(25,26)19-11-15-8-9-17(23-16-5-2-1-3-6-16)12-20(15)21(13-19)29-31(27,28)18-7-4-10-22-14-18/h1-14,23H,(H,24,25,26)
InChIKeyHMNURIOTIOZFIK-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.99
Rot. Bonds6

About 6-anilino-4-pyridin-3-ylsulfonyloxynaphthalene-2-sulfonic acid

6-anilino-4-pyridin-3-ylsulfonyloxynaphthalene-2-sulfonic acid (PubChem CID 57167407) has the molecular formula C21H16N2O6S2 and a molecular weight of 456.50 g/mol. Its IUPAC name is 6-anilino-4-pyridin-3-ylsulfonyloxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-anilino-4-pyridin-3-ylsulfonyloxynaphthalene-2-sulfonic acid
PubChem CID57167407
Molecular FormulaC21H16N2O6S2
Molecular Weight456.50 g/mol
Exact Mass456.04
IUPAC Name6-anilino-4-pyridin-3-ylsulfonyloxynaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(OS(=O)(=O)c2cccnc2)c2cc(Nc3ccccc3)ccc2c1
InChIInChI=1S/C21H16N2O6S2/c24-30(25,26)19-11-15-8-9-17(23-16-5-2-1-3-6-16)12-20(15)21(13-19)29-31(27,28)18-7-4-10-22-14-18/h1-14,23H,(H,24,25,26)
InChIKeyHMNURIOTIOZFIK-UHFFFAOYSA-N
XLogP3.99
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-anilino-4-pyridin-3-ylsulfonyloxynaphthalene-2-sulfonic acid?
The IUPAC name of 6-anilino-4-pyridin-3-ylsulfonyloxynaphthalene-2-sulfonic acid (CID 57167407) is 6-anilino-4-pyridin-3-ylsulfonyloxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 6-anilino-4-pyridin-3-ylsulfonyloxynaphthalene-2-sulfonic acid?
The canonical SMILES for 6-anilino-4-pyridin-3-ylsulfonyloxynaphthalene-2-sulfonic acid is O=S(=O)(O)c1cc(OS(=O)(=O)c2cccnc2)c2cc(Nc3ccccc3)ccc2c1.
What is the InChIKey of 6-anilino-4-pyridin-3-ylsulfonyloxynaphthalene-2-sulfonic acid?
The InChIKey is HMNURIOTIOZFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O6S2/c24-30(25,26)19-11-15-8-9-17(23-16-5-2-1-3-6-16)12-20(15)21(13-19)29-31(27,28)18-7-4-10-22-14-18/h1-14,23H,(H,24,25,26).
What are the key properties of 6-anilino-4-pyridin-3-ylsulfonyloxynaphthalene-2-sulfonic acid?
6-anilino-4-pyridin-3-ylsulfonyloxynaphthalene-2-sulfonic acid has a molecular weight of 456.50 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-4-pyridin-3-ylsulfonyloxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 57167407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).