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

C20H22N6O4S — CID 24979355

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)CCNS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C20H22N6O4S/c1-14-7-5-6-10-16(14)23-20-25-17(24-19(21)26-20)13-30-18(27)11-12-22-31(28,29)15-8-3-2-4-9-15/h2-10,22H,11-13H2,1H3,(H3,21,23,24,25,26)
InChIKeyZPFRRHSZXPTSBN-UHFFFAOYSA-N
MW442.50 g/mol
LogP1.92
Rot. Bonds9

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate (PubChem CID 24979355) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate
PubChem CID24979355
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)CCNS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C20H22N6O4S/c1-14-7-5-6-10-16(14)23-20-25-17(24-19(21)26-20)13-30-18(27)11-12-22-31(28,29)15-8-3-2-4-9-15/h2-10,22H,11-13H2,1H3,(H3,21,23,24,25,26)
InChIKeyZPFRRHSZXPTSBN-UHFFFAOYSA-N
XLogP1.92
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate (CID 24979355) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate is Cc1ccccc1Nc1nc(N)nc(COC(=O)CCNS(=O)(=O)c2ccccc2)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate?
The InChIKey is ZPFRRHSZXPTSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-14-7-5-6-10-16(14)23-20-25-17(24-19(21)26-20)13-30-18(27)11-12-22-31(28,29)15-8-3-2-4-9-15/h2-10,22H,11-13H2,1H3,(H3,21,23,24,25,26).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate has a molecular weight of 442.50 g/mol, XLogP of 1.92, 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-(benzenesulfonamido)propanoate is sourced from PubChem (CID 24979355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).