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

C20H21FN6O4S — CID 39599305

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc1C
InChIInChI=1S/C20H21FN6O4S/c1-12-3-8-16(9-13(12)2)32(29,30)23-10-18(28)31-11-17-25-19(22)27-20(26-17)24-15-6-4-14(21)5-7-15/h3-9,23H,10-11H2,1-2H3,(H3,22,24,25,26,27)
InChIKeyBRJBADLVVQCLOV-UHFFFAOYSA-N
MW460.49 g/mol
LogP1.98
Rot. Bonds8

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

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (PubChem CID 39599305) has the molecular formula C20H21FN6O4S and a molecular weight of 460.49 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
PubChem CID39599305
Molecular FormulaC20H21FN6O4S
Molecular Weight460.49 g/mol
Exact Mass460.13
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc1C
InChIInChI=1S/C20H21FN6O4S/c1-12-3-8-16(9-13(12)2)32(29,30)23-10-18(28)31-11-17-25-19(22)27-20(26-17)24-15-6-4-14(21)5-7-15/h3-9,23H,10-11H2,1-2H3,(H3,22,24,25,26,27)
InChIKeyBRJBADLVVQCLOV-UHFFFAOYSA-N
XLogP1.98
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate 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

CID 24979355
CID 24979355
CID 24980563
CID 24980563
CID 16295503
CID 16295503
CID 24981132
CID 24981132
CID 24982979
CID 24982979
CID 11785898
CID 11785898
CID 69814536
CID 69814536
CID 16350154
CID 16350154
CID 22110088
CID 22110088
CID 27012996
CID 27012996
CID 27262720
CID 27262720
CID 27271817
CID 27271817

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (CID 39599305) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc1C.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is BRJBADLVVQCLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O4S/c1-12-3-8-16(9-13(12)2)32(29,30)23-10-18(28)31-11-17-25-19(22)27-20(26-17)24-15-6-4-14(21)5-7-15/h3-9,23H,10-11H2,1-2H3,(H3,22,24,25,26,27).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 460.49 g/mol, XLogP of 1.98, 8 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-[(3,4-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 39599305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).