2-[3-(4-cyanophenyl)-2-(trifluoromethyl)anilino]-6-methylpyridine-4-sulfonic acid

C20H14F3N3O3S — CID 141117056

IUPAC2-[3-(4-cyanophenyl)-2-(trifluoromethyl)anilino]-6-methylpyridine-4-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)cc(Nc2cccc(-c3ccc(C#N)cc3)c2C(F)(F)F)n1
InChIInChI=1S/C20H14F3N3O3S/c1-12-9-15(30(27,28)29)10-18(25-12)26-17-4-2-3-16(19(17)20(21,22)23)14-7-5-13(11-24)6-8-14/h2-10H,1H3,(H,25,26)(H,27,28,29)
InChIKeyCXDRIFLYLWRGIK-UHFFFAOYSA-N
MW433.41 g/mol
LogP4.94
Rot. Bonds4

About 2-[3-(4-cyanophenyl)-2-(trifluoromethyl)anilino]-6-methylpyridine-4-sulfonic acid

2-[3-(4-cyanophenyl)-2-(trifluoromethyl)anilino]-6-methylpyridine-4-sulfonic acid (PubChem CID 141117056) has the molecular formula C20H14F3N3O3S and a molecular weight of 433.41 g/mol. Its IUPAC name is 2-[3-(4-cyanophenyl)-2-(trifluoromethyl)anilino]-6-methylpyridine-4-sulfonic acid.

Molecular Properties

Compound Name2-[3-(4-cyanophenyl)-2-(trifluoromethyl)anilino]-6-methylpyridine-4-sulfonic acid
PubChem CID141117056
Molecular FormulaC20H14F3N3O3S
Molecular Weight433.41 g/mol
Exact Mass433.07
IUPAC Name2-[3-(4-cyanophenyl)-2-(trifluoromethyl)anilino]-6-methylpyridine-4-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)cc(Nc2cccc(-c3ccc(C#N)cc3)c2C(F)(F)F)n1
InChIInChI=1S/C20H14F3N3O3S/c1-12-9-15(30(27,28)29)10-18(25-12)26-17-4-2-3-16(19(17)20(21,22)23)14-7-5-13(11-24)6-8-14/h2-10H,1H3,(H,25,26)(H,27,28,29)
InChIKeyCXDRIFLYLWRGIK-UHFFFAOYSA-N
XLogP4.94
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 54.94
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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Related Compounds

N-(Pyridin-2-yl) arylsulfonamide, 22
CID 44143311
N-(Pyridin-2-yl) arylsulfonamide, 23
CID 44143312
4-(4-cyanophenyl)-N-(4,6-dimethyl-2-pyridinyl)benzenesulfonamide
CID 71579772
4-(4-cyanophenyl)-N-(5,6-dimethyl-2-pyridinyl)benzenesulfonamide
CID 71579773
4-(4-cyanophenyl)-N-(5-fluoro-6-methyl-2-pyridinyl)benzenesulfonamide
CID 71579775
4-(4-cyanophenyl)-N-(3-fluoro-6-methyl-2-pyridinyl)benzenesulfonamide
CID 71579774
2-Anilino-6-(4-methylphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 135072286
2-Amino-6-(4-(methylsulfonyl)phenyl)-4-(2-(trifluoromethyl)phenyl)nicotinonitrile
CID 177860594
4-({5-Cyano-4-methyl-6-[(4-sulfophenyl)amino]pyridin-2-yl}amino)benzene-1-sulfonic acid
CID 11167833
4-[4-isocyano-2-(trifluoromethyl)phenyl]-N-(6-methyl-2-pyridinyl)benzenesulfonamide
CID 60019791
N-[3-[6-amino-3,5-dicyano-4-[4-(trifluoromethyl)phenyl]pyridin-2-yl]phenyl]methanesulfonamide
CID 71766607
4'-Cyano-3-fluoro-biphenyl-4-sulfonic acid (6-methyl-pyridin-2-yl)-amide
CID 86599445

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyanophenyl)-2-(trifluoromethyl)anilino]-6-methylpyridine-4-sulfonic acid?
The IUPAC name of 2-[3-(4-cyanophenyl)-2-(trifluoromethyl)anilino]-6-methylpyridine-4-sulfonic acid (CID 141117056) is 2-[3-(4-cyanophenyl)-2-(trifluoromethyl)anilino]-6-methylpyridine-4-sulfonic acid.
What is the SMILES notation for 2-[3-(4-cyanophenyl)-2-(trifluoromethyl)anilino]-6-methylpyridine-4-sulfonic acid?
The canonical SMILES for 2-[3-(4-cyanophenyl)-2-(trifluoromethyl)anilino]-6-methylpyridine-4-sulfonic acid is Cc1cc(S(=O)(=O)O)cc(Nc2cccc(-c3ccc(C#N)cc3)c2C(F)(F)F)n1.
What is the InChIKey of 2-[3-(4-cyanophenyl)-2-(trifluoromethyl)anilino]-6-methylpyridine-4-sulfonic acid?
The InChIKey is CXDRIFLYLWRGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3S/c1-12-9-15(30(27,28)29)10-18(25-12)26-17-4-2-3-16(19(17)20(21,22)23)14-7-5-13(11-24)6-8-14/h2-10H,1H3,(H,25,26)(H,27,28,29).
What are the key properties of 2-[3-(4-cyanophenyl)-2-(trifluoromethyl)anilino]-6-methylpyridine-4-sulfonic acid?
2-[3-(4-cyanophenyl)-2-(trifluoromethyl)anilino]-6-methylpyridine-4-sulfonic acid has a molecular weight of 433.41 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyanophenyl)-2-(trifluoromethyl)anilino]-6-methylpyridine-4-sulfonic acid is sourced from PubChem (CID 141117056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).