[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(4-methylphenyl)sulfonylpropanoate

C20H20FN5O4S — CID 22110088

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C20H20FN5O4S/c1-13-2-8-16(9-3-13)31(28,29)11-10-18(27)30-12-17-24-19(22)26-20(25-17)23-15-6-4-14(21)5-7-15/h2-9H,10-12H2,1H3,(H3,22,23,24,25,26)
InChIKeyWMNIZBWEZZXNQH-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.55
Rot. Bonds8

About [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(4-methylphenyl)sulfonylpropanoate

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 22110088) has the molecular formula C20H20FN5O4S and a molecular weight of 445.48 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID22110088
Molecular FormulaC20H20FN5O4S
Molecular Weight445.48 g/mol
Exact Mass445.12
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C20H20FN5O4S/c1-13-2-8-16(9-3-13)31(28,29)11-10-18(27)30-12-17-24-19(22)26-20(25-17)23-15-6-4-14(21)5-7-15/h2-9H,10-12H2,1H3,(H3,22,23,24,25,26)
InChIKeyWMNIZBWEZZXNQH-UHFFFAOYSA-N
XLogP2.55
TPSA137.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(4-methylphenyl)sulfonylpropanoate (CID 22110088) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is WMNIZBWEZZXNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O4S/c1-13-2-8-16(9-3-13)31(28,29)11-10-18(27)30-12-17-24-19(22)26-20(25-17)23-15-6-4-14(21)5-7-15/h2-9H,10-12H2,1H3,(H3,22,23,24,25,26).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(4-methylphenyl)sulfonylpropanoate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 445.48 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 22110088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).