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

C18H17FN6O4S — CID 27911000

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1ccccc1C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C18H17FN6O4S/c1-30(27,28)25-14-5-3-2-4-13(14)16(26)29-10-15-22-17(20)24-18(23-15)21-12-8-6-11(19)7-9-12/h2-9,25H,10H2,1H3,(H3,20,21,22,23,24)
InChIKeyZPIFUQPYVDFRGZ-UHFFFAOYSA-N
MW432.44 g/mol
LogP2.07
Rot. Bonds7

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

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(methanesulfonamido)benzoate (PubChem CID 27911000) has the molecular formula C18H17FN6O4S and a molecular weight of 432.44 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(methanesulfonamido)benzoate
PubChem CID27911000
Molecular FormulaC18H17FN6O4S
Molecular Weight432.44 g/mol
Exact Mass432.10
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1ccccc1C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C18H17FN6O4S/c1-30(27,28)25-14-5-3-2-4-13(14)16(26)29-10-15-22-17(20)24-18(23-15)21-12-8-6-11(19)7-9-12/h2-9,25H,10H2,1H3,(H3,20,21,22,23,24)
InChIKeyZPIFUQPYVDFRGZ-UHFFFAOYSA-N
XLogP2.07
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate
CID 27012987
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661881
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate
CID 7778559
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chlorobenzoate
CID 7614620
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,4-dimethylquinoline-3-carboxylate
CID 46642179
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-bromo-5-methoxybenzoate
CID 27263229
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methylfuran-2-carboxylate
CID 17420405
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate
CID 46821928
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl naphthalene-1-carboxylate
CID 7593681
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681773
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate
CID 39604945
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethoxy)benzoate
CID 27277785

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(methanesulfonamido)benzoate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(methanesulfonamido)benzoate (CID 27911000) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(methanesulfonamido)benzoate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(methanesulfonamido)benzoate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(methanesulfonamido)benzoate is CS(=O)(=O)Nc1ccccc1C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(methanesulfonamido)benzoate?
The InChIKey is ZPIFUQPYVDFRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O4S/c1-30(27,28)25-14-5-3-2-4-13(14)16(26)29-10-15-22-17(20)24-18(23-15)21-12-8-6-11(19)7-9-12/h2-9,25H,10H2,1H3,(H3,20,21,22,23,24).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(methanesulfonamido)benzoate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(methanesulfonamido)benzoate has a molecular weight of 432.44 g/mol, XLogP of 2.07, 7 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 2-(methanesulfonamido)benzoate is sourced from PubChem (CID 27911000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).