(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

C21H23FN6O4S — CID 55384359

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)c1ccccc1F)C(=O)OCc1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C21H23FN6O4S/c1-13(2)18(28-33(30,31)16-11-7-6-10-15(16)22)19(29)32-12-17-25-20(23)27-21(26-17)24-14-8-4-3-5-9-14/h3-11,13,18,28H,12H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyPRUSUJQAKHDAIZ-UHFFFAOYSA-N
MW474.52 g/mol
LogP2.38
Rot. Bonds9

About (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 55384359) has the molecular formula C21H23FN6O4S and a molecular weight of 474.52 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID55384359
Molecular FormulaC21H23FN6O4S
Molecular Weight474.52 g/mol
Exact Mass474.15
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)c1ccccc1F)C(=O)OCc1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C21H23FN6O4S/c1-13(2)18(28-33(30,31)16-11-7-6-10-15(16)22)19(29)32-12-17-25-20(23)27-21(26-17)24-14-8-4-3-5-9-14/h3-11,13,18,28H,12H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyPRUSUJQAKHDAIZ-UHFFFAOYSA-N
XLogP2.38
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (CID 55384359) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is CC(C)C(NS(=O)(=O)c1ccccc1F)C(=O)OCc1nc(N)nc(Nc2ccccc2)n1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is PRUSUJQAKHDAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O4S/c1-13(2)18(28-33(30,31)16-11-7-6-10-15(16)22)19(29)32-12-17-25-20(23)27-21(26-17)24-14-8-4-3-5-9-14/h3-11,13,18,28H,12H2,1-2H3,(H3,23,24,25,26,27).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 474.52 g/mol, XLogP of 2.38, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 55384359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).