2-[2-(4-cyanophenyl)-6-fluoroanilino]-6-methylpyridine-4-sulfonic acid

C19H14FN3O3S — CID 141117044

IUPAC2-[2-(4-cyanophenyl)-6-fluoroanilino]-6-methylpyridine-4-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)cc(Nc2c(F)cccc2-c2ccc(C#N)cc2)n1
InChIInChI=1S/C19H14FN3O3S/c1-12-9-15(27(24,25)26)10-18(22-12)23-19-16(3-2-4-17(19)20)14-7-5-13(11-21)6-8-14/h2-10H,1H3,(H,22,23)(H,24,25,26)
InChIKeyQYPNPPMQGPODMC-UHFFFAOYSA-N
MW383.40 g/mol
LogP4.06
Rot. Bonds4

About 2-[2-(4-cyanophenyl)-6-fluoroanilino]-6-methylpyridine-4-sulfonic acid

2-[2-(4-cyanophenyl)-6-fluoroanilino]-6-methylpyridine-4-sulfonic acid (PubChem CID 141117044) has the molecular formula C19H14FN3O3S and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[2-(4-cyanophenyl)-6-fluoroanilino]-6-methylpyridine-4-sulfonic acid.

Molecular Properties

Compound Name2-[2-(4-cyanophenyl)-6-fluoroanilino]-6-methylpyridine-4-sulfonic acid
PubChem CID141117044
Molecular FormulaC19H14FN3O3S
Molecular Weight383.40 g/mol
Exact Mass383.07
IUPAC Name2-[2-(4-cyanophenyl)-6-fluoroanilino]-6-methylpyridine-4-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)cc(Nc2c(F)cccc2-c2ccc(C#N)cc2)n1
InChIInChI=1S/C19H14FN3O3S/c1-12-9-15(27(24,25)26)10-18(22-12)23-19-16(3-2-4-17(19)20)14-7-5-13(11-21)6-8-14/h2-10H,1H3,(H,22,23)(H,24,25,26)
InChIKeyQYPNPPMQGPODMC-UHFFFAOYSA-N
XLogP4.06
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyanophenyl)-6-fluoroanilino]-6-methylpyridine-4-sulfonic acid?
The IUPAC name of 2-[2-(4-cyanophenyl)-6-fluoroanilino]-6-methylpyridine-4-sulfonic acid (CID 141117044) is 2-[2-(4-cyanophenyl)-6-fluoroanilino]-6-methylpyridine-4-sulfonic acid.
What is the SMILES notation for 2-[2-(4-cyanophenyl)-6-fluoroanilino]-6-methylpyridine-4-sulfonic acid?
The canonical SMILES for 2-[2-(4-cyanophenyl)-6-fluoroanilino]-6-methylpyridine-4-sulfonic acid is Cc1cc(S(=O)(=O)O)cc(Nc2c(F)cccc2-c2ccc(C#N)cc2)n1.
What is the InChIKey of 2-[2-(4-cyanophenyl)-6-fluoroanilino]-6-methylpyridine-4-sulfonic acid?
The InChIKey is QYPNPPMQGPODMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O3S/c1-12-9-15(27(24,25)26)10-18(22-12)23-19-16(3-2-4-17(19)20)14-7-5-13(11-21)6-8-14/h2-10H,1H3,(H,22,23)(H,24,25,26).
What are the key properties of 2-[2-(4-cyanophenyl)-6-fluoroanilino]-6-methylpyridine-4-sulfonic acid?
2-[2-(4-cyanophenyl)-6-fluoroanilino]-6-methylpyridine-4-sulfonic acid has a molecular weight of 383.40 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyanophenyl)-6-fluoroanilino]-6-methylpyridine-4-sulfonic acid is sourced from PubChem (CID 141117044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).