[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-[(3,4-difluorophenyl)sulfonylamino]propanoate

C19H17F3N6O4S — CID 27271817

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
SMILESNc1nc(COC(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H17F3N6O4S/c20-11-1-3-12(4-2-11)25-19-27-16(26-18(23)28-19)10-32-17(29)7-8-24-33(30,31)13-5-6-14(21)15(22)9-13/h1-6,9,24H,7-8,10H2,(H3,23,25,26,27,28)
InChIKeyWTYQVQJMJPNYDN-UHFFFAOYSA-N
MW482.44 g/mol
LogP2.03
Rot. Bonds9

About [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-[(3,4-difluorophenyl)sulfonylamino]propanoate

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-[(3,4-difluorophenyl)sulfonylamino]propanoate (PubChem CID 27271817) has the molecular formula C19H17F3N6O4S and a molecular weight of 482.44 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-[(3,4-difluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
PubChem CID27271817
Molecular FormulaC19H17F3N6O4S
Molecular Weight482.44 g/mol
Exact Mass482.10
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
SMILESNc1nc(COC(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H17F3N6O4S/c20-11-1-3-12(4-2-11)25-19-27-16(26-18(23)28-19)10-32-17(29)7-8-24-33(30,31)13-5-6-14(21)15(22)9-13/h1-6,9,24H,7-8,10H2,(H3,23,25,26,27,28)
InChIKeyWTYQVQJMJPNYDN-UHFFFAOYSA-N
XLogP2.03
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 52.03
H-Bond Donors ≤ 53
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-[(3,4-difluorophenyl)sulfonylamino]propanoate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-[(3,4-difluorophenyl)sulfonylamino]propanoate (CID 27271817) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-[(3,4-difluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-[(3,4-difluorophenyl)sulfonylamino]propanoate is Nc1nc(COC(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
The InChIKey is WTYQVQJMJPNYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O4S/c20-11-1-3-12(4-2-11)25-19-27-16(26-18(23)28-19)10-32-17(29)7-8-24-33(30,31)13-5-6-14(21)15(22)9-13/h1-6,9,24H,7-8,10H2,(H3,23,25,26,27,28).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-[(3,4-difluorophenyl)sulfonylamino]propanoate has a molecular weight of 482.44 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 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-[(3,4-difluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 27271817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).