4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine

C20H19ClF2N4O2S — CID 174163632

IUPAC4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine
SMILESCNS(=O)(=O)Nc1nccc(Cc2cccc(Nc3ccc(Cl)cc3F)c2C)c1F
InChIInChI=1S/C20H19ClF2N4O2S/c1-12-13(4-3-5-17(12)26-18-7-6-15(21)11-16(18)22)10-14-8-9-25-20(19(14)23)27-30(28,29)24-2/h3-9,11,24,26H,10H2,1-2H3,(H,25,27)
InChIKeyXPWFDJPYKZOALC-UHFFFAOYSA-N
MW452.91 g/mol
LogP4.53
Rot. Bonds7

About 4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine

4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine (PubChem CID 174163632) has the molecular formula C20H19ClF2N4O2S and a molecular weight of 452.91 g/mol. Its IUPAC name is 4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine
PubChem CID174163632
Molecular FormulaC20H19ClF2N4O2S
Molecular Weight452.91 g/mol
Exact Mass452.09
IUPAC Name4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine
SMILESCNS(=O)(=O)Nc1nccc(Cc2cccc(Nc3ccc(Cl)cc3F)c2C)c1F
InChIInChI=1S/C20H19ClF2N4O2S/c1-12-13(4-3-5-17(12)26-18-7-6-15(21)11-16(18)22)10-14-8-9-25-20(19(14)23)27-30(28,29)24-2/h3-9,11,24,26H,10H2,1-2H3,(H,25,27)
InChIKeyXPWFDJPYKZOALC-UHFFFAOYSA-N
XLogP4.53
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.91
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine?
The IUPAC name of 4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine (CID 174163632) is 4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine.
What is the SMILES notation for 4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine?
The canonical SMILES for 4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine is CNS(=O)(=O)Nc1nccc(Cc2cccc(Nc3ccc(Cl)cc3F)c2C)c1F.
What is the InChIKey of 4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine?
The InChIKey is XPWFDJPYKZOALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N4O2S/c1-12-13(4-3-5-17(12)26-18-7-6-15(21)11-16(18)22)10-14-8-9-25-20(19(14)23)27-30(28,29)24-2/h3-9,11,24,26H,10H2,1-2H3,(H,25,27).
What are the key properties of 4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine?
4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine has a molecular weight of 452.91 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine is sourced from PubChem (CID 174163632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).