2-[[3-cyano-4,5-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid

C20H18N4O6S2 — CID 20818005

IUPAC2-[[3-cyano-4,5-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid
SMILESCc1c(Nc2ccccc2SOOO)nc(Nc2ccccc2S(=O)(=O)O)c(C#N)c1C
InChIInChI=1S/C20H18N4O6S2/c1-12-13(2)19(22-15-7-3-5-9-17(15)31-30-29-25)24-20(14(12)11-21)23-16-8-4-6-10-18(16)32(26,27)28/h3-10,25H,1-2H3,(H2,22,23,24)(H,26,27,28)
InChIKeyFWOHEEATNMMLPI-UHFFFAOYSA-N
MW474.52 g/mol
LogP4.73
Rot. Bonds8

About 2-[[3-cyano-4,5-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid

2-[[3-cyano-4,5-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid (PubChem CID 20818005) has the molecular formula C20H18N4O6S2 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[[3-cyano-4,5-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[3-cyano-4,5-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid
PubChem CID20818005
Molecular FormulaC20H18N4O6S2
Molecular Weight474.52 g/mol
Exact Mass474.07
IUPAC Name2-[[3-cyano-4,5-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid
SMILESCc1c(Nc2ccccc2SOOO)nc(Nc2ccccc2S(=O)(=O)O)c(C#N)c1C
InChIInChI=1S/C20H18N4O6S2/c1-12-13(2)19(22-15-7-3-5-9-17(15)31-30-29-25)24-20(14(12)11-21)23-16-8-4-6-10-18(16)32(26,27)28/h3-10,25H,1-2H3,(H2,22,23,24)(H,26,27,28)
InChIKeyFWOHEEATNMMLPI-UHFFFAOYSA-N
XLogP4.73
TPSA153.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-cyano-4,5-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid?
The IUPAC name of 2-[[3-cyano-4,5-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid (CID 20818005) is 2-[[3-cyano-4,5-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-[[3-cyano-4,5-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid?
The canonical SMILES for 2-[[3-cyano-4,5-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid is Cc1c(Nc2ccccc2SOOO)nc(Nc2ccccc2S(=O)(=O)O)c(C#N)c1C.
What is the InChIKey of 2-[[3-cyano-4,5-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid?
The InChIKey is FWOHEEATNMMLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6S2/c1-12-13(2)19(22-15-7-3-5-9-17(15)31-30-29-25)24-20(14(12)11-21)23-16-8-4-6-10-18(16)32(26,27)28/h3-10,25H,1-2H3,(H2,22,23,24)(H,26,27,28).
What are the key properties of 2-[[3-cyano-4,5-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid?
2-[[3-cyano-4,5-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid has a molecular weight of 474.52 g/mol, XLogP of 4.73, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4,5-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid is sourced from PubChem (CID 20818005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).