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

C23H21FN6O4S — CID 27278676

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(naphthalen-2-ylsulfonylamino)propanoate
SMILESNc1nc(COC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C23H21FN6O4S/c24-17-6-8-18(9-7-17)27-23-29-20(28-22(25)30-23)14-34-21(31)11-12-26-35(32,33)19-10-5-15-3-1-2-4-16(15)13-19/h1-10,13,26H,11-12,14H2,(H3,25,27,28,29,30)
InChIKeyKTGHTDSWXTYXKV-UHFFFAOYSA-N
MW496.52 g/mol
LogP2.90
Rot. Bonds9

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

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(naphthalen-2-ylsulfonylamino)propanoate (PubChem CID 27278676) has the molecular formula C23H21FN6O4S and a molecular weight of 496.52 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(naphthalen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(naphthalen-2-ylsulfonylamino)propanoate
PubChem CID27278676
Molecular FormulaC23H21FN6O4S
Molecular Weight496.52 g/mol
Exact Mass496.13
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(naphthalen-2-ylsulfonylamino)propanoate
SMILESNc1nc(COC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C23H21FN6O4S/c24-17-6-8-18(9-7-17)27-23-29-20(28-22(25)30-23)14-34-21(31)11-12-26-35(32,33)19-10-5-15-3-1-2-4-16(15)13-19/h1-10,13,26H,11-12,14H2,(H3,25,27,28,29,30)
InChIKeyKTGHTDSWXTYXKV-UHFFFAOYSA-N
XLogP2.90
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(naphthalen-2-ylsulfonylamino)propanoate with MolForge

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Related Compounds

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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-(naphthalen-2-ylsulfonylamino)propanoate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(naphthalen-2-ylsulfonylamino)propanoate (CID 27278676) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(naphthalen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(naphthalen-2-ylsulfonylamino)propanoate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(naphthalen-2-ylsulfonylamino)propanoate is Nc1nc(COC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(naphthalen-2-ylsulfonylamino)propanoate?
The InChIKey is KTGHTDSWXTYXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O4S/c24-17-6-8-18(9-7-17)27-23-29-20(28-22(25)30-23)14-34-21(31)11-12-26-35(32,33)19-10-5-15-3-1-2-4-16(15)13-19/h1-10,13,26H,11-12,14H2,(H3,25,27,28,29,30).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(naphthalen-2-ylsulfonylamino)propanoate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(naphthalen-2-ylsulfonylamino)propanoate has a molecular weight of 496.52 g/mol, XLogP of 2.90, 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-(naphthalen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 27278676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).