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

C25H24N6O4S — CID 2566488

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzylsulfamoyl)benzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)n1
InChIInChI=1S/C25H24N6O4S/c1-17-8-5-6-13-21(17)28-25-30-22(29-24(26)31-25)16-35-23(32)19-11-7-12-20(14-19)36(33,34)27-15-18-9-3-2-4-10-18/h2-14,27H,15-16H2,1H3,(H3,26,28,29,30,31)
InChIKeyKTCHBEFJXUMBMM-UHFFFAOYSA-N
MW504.57 g/mol
LogP3.34
Rot. Bonds9

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzylsulfamoyl)benzoate (PubChem CID 2566488) has the molecular formula C25H24N6O4S and a molecular weight of 504.57 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzylsulfamoyl)benzoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzylsulfamoyl)benzoate
PubChem CID2566488
Molecular FormulaC25H24N6O4S
Molecular Weight504.57 g/mol
Exact Mass504.16
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzylsulfamoyl)benzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)n1
InChIInChI=1S/C25H24N6O4S/c1-17-8-5-6-13-21(17)28-25-30-22(29-24(26)31-25)16-35-23(32)19-11-7-12-20(14-19)36(33,34)27-15-18-9-3-2-4-10-18/h2-14,27H,15-16H2,1H3,(H3,26,28,29,30,31)
InChIKeyKTCHBEFJXUMBMM-UHFFFAOYSA-N
XLogP3.34
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 2448637
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(dimethylsulfamoyl)benzoate
CID 2450775
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 4443251
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl benzoate
CID 2545084
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-methylbenzoate
CID 2545090
Sdccgsbi-0662116.P001
CID 18775054
(4-Amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-bromo-5-(cyclopropylsulfamoyl)benzoate
CID 16235391
[4-Amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(methanesulfonamido)benzoate
CID 16278727
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-fluorobenzoate
CID 2512846
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,6-difluorobenzoate
CID 2515374
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-fluorobenzoate
CID 2523878
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4-difluorobenzoate
CID 2554918

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzylsulfamoyl)benzoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzylsulfamoyl)benzoate (CID 2566488) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzylsulfamoyl)benzoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzylsulfamoyl)benzoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzylsulfamoyl)benzoate is Cc1ccccc1Nc1nc(N)nc(COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzylsulfamoyl)benzoate?
The InChIKey is KTCHBEFJXUMBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4S/c1-17-8-5-6-13-21(17)28-25-30-22(29-24(26)31-25)16-35-23(32)19-11-7-12-20(14-19)36(33,34)27-15-18-9-3-2-4-10-18/h2-14,27H,15-16H2,1H3,(H3,26,28,29,30,31).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzylsulfamoyl)benzoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzylsulfamoyl)benzoate has a molecular weight of 504.57 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzylsulfamoyl)benzoate is sourced from PubChem (CID 2566488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).