2-[[3,4-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid

C19H19N3O6S2 — CID 20818016

IUPAC2-[[3,4-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid
SMILESCc1cc(Nc2ccccc2SOOO)nc(Nc2ccccc2S(=O)(=O)O)c1C
InChIInChI=1S/C19H19N3O6S2/c1-12-11-18(20-14-7-3-5-9-16(14)29-28-27-23)22-19(13(12)2)21-15-8-4-6-10-17(15)30(24,25)26/h3-11,23H,1-2H3,(H2,20,21,22)(H,24,25,26)
InChIKeyWJNXVEOGHQBVGH-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.86
Rot. Bonds8

About 2-[[3,4-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid

2-[[3,4-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid (PubChem CID 20818016) has the molecular formula C19H19N3O6S2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[[3,4-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[3,4-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid
PubChem CID20818016
Molecular FormulaC19H19N3O6S2
Molecular Weight449.51 g/mol
Exact Mass449.07
IUPAC Name2-[[3,4-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid
SMILESCc1cc(Nc2ccccc2SOOO)nc(Nc2ccccc2S(=O)(=O)O)c1C
InChIInChI=1S/C19H19N3O6S2/c1-12-11-18(20-14-7-3-5-9-16(14)29-28-27-23)22-19(13(12)2)21-15-8-4-6-10-17(15)30(24,25)26/h3-11,23H,1-2H3,(H2,20,21,22)(H,24,25,26)
InChIKeyWJNXVEOGHQBVGH-UHFFFAOYSA-N
XLogP4.86
TPSA130.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid?
The IUPAC name of 2-[[3,4-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid (CID 20818016) is 2-[[3,4-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-[[3,4-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid?
The canonical SMILES for 2-[[3,4-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid is Cc1cc(Nc2ccccc2SOOO)nc(Nc2ccccc2S(=O)(=O)O)c1C.
What is the InChIKey of 2-[[3,4-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid?
The InChIKey is WJNXVEOGHQBVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S2/c1-12-11-18(20-14-7-3-5-9-16(14)29-28-27-23)22-19(13(12)2)21-15-8-4-6-10-17(15)30(24,25)26/h3-11,23H,1-2H3,(H2,20,21,22)(H,24,25,26).
What are the key properties of 2-[[3,4-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid?
2-[[3,4-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid has a molecular weight of 449.51 g/mol, XLogP of 4.86, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid is sourced from PubChem (CID 20818016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).