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

C21H23N5O4S — CID 24982979

IUPAC[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate
SMILESCCc1ccccc1Nc1nc(N)nc(COC(=O)CCS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C21H23N5O4S/c1-2-15-8-6-7-11-17(15)23-21-25-18(24-20(22)26-21)14-30-19(27)12-13-31(28,29)16-9-4-3-5-10-16/h3-11H,2,12-14H2,1H3,(H3,22,23,24,25,26)
InChIKeyCCKOCCLRJWLXTA-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.67
Rot. Bonds9

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

[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate (PubChem CID 24982979) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate.

Molecular Properties

Compound Name[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate
PubChem CID24982979
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate
SMILESCCc1ccccc1Nc1nc(N)nc(COC(=O)CCS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C21H23N5O4S/c1-2-15-8-6-7-11-17(15)23-21-25-18(24-20(22)26-21)14-30-19(27)12-13-31(28,29)16-9-4-3-5-10-16/h3-11H,2,12-14H2,1H3,(H3,22,23,24,25,26)
InChIKeyCCKOCCLRJWLXTA-UHFFFAOYSA-N
XLogP2.67
TPSA137.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate?
The IUPAC name of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate (CID 24982979) is [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate.
What is the SMILES notation for [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate?
The canonical SMILES for [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate is CCc1ccccc1Nc1nc(N)nc(COC(=O)CCS(=O)(=O)c2ccccc2)n1.
What is the InChIKey of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate?
The InChIKey is CCKOCCLRJWLXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-2-15-8-6-7-11-17(15)23-21-25-18(24-20(22)26-21)14-30-19(27)12-13-31(28,29)16-9-4-3-5-10-16/h3-11H,2,12-14H2,1H3,(H3,22,23,24,25,26).
What are the key properties of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate?
[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate has a molecular weight of 441.51 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate is sourced from PubChem (CID 24982979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).