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

C21H24N6O4S — CID 24981132

IUPAC[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate
SMILESCCc1ccccc1Nc1nc(N)nc(COC(=O)CCNS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C21H24N6O4S/c1-2-15-8-6-7-11-17(15)24-21-26-18(25-20(22)27-21)14-31-19(28)12-13-23-32(29,30)16-9-4-3-5-10-16/h3-11,23H,2,12-14H2,1H3,(H3,22,24,25,26,27)
InChIKeyCDRLPORHKRTDBU-UHFFFAOYSA-N
MW456.53 g/mol
LogP2.17
Rot. Bonds10

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

[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate (PubChem CID 24981132) has the molecular formula C21H24N6O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate
PubChem CID24981132
Molecular FormulaC21H24N6O4S
Molecular Weight456.53 g/mol
Exact Mass456.16
IUPAC Name[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate
SMILESCCc1ccccc1Nc1nc(N)nc(COC(=O)CCNS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C21H24N6O4S/c1-2-15-8-6-7-11-17(15)24-21-26-18(25-20(22)27-21)14-31-19(28)12-13-23-32(29,30)16-9-4-3-5-10-16/h3-11,23H,2,12-14H2,1H3,(H3,22,24,25,26,27)
InChIKeyCDRLPORHKRTDBU-UHFFFAOYSA-N
XLogP2.17
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 16329625
CID 16329625
CID 24982979
CID 24982979
CID 135583657
CID 135583657
CID 7225138
CID 7225138
CID 7603434
CID 7603434
CID 7651033
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CID 16350154
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CID 22110088
CID 22110088

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate?
The IUPAC name of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate (CID 24981132) is [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate.
What is the SMILES notation for [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate?
The canonical SMILES for [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate is CCc1ccccc1Nc1nc(N)nc(COC(=O)CCNS(=O)(=O)c2ccccc2)n1.
What is the InChIKey of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate?
The InChIKey is CDRLPORHKRTDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4S/c1-2-15-8-6-7-11-17(15)24-21-26-18(25-20(22)27-21)14-31-19(28)12-13-23-32(29,30)16-9-4-3-5-10-16/h3-11,23H,2,12-14H2,1H3,(H3,22,24,25,26,27).
What are the key properties of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate?
[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate has a molecular weight of 456.53 g/mol, XLogP of 2.17, 10 rotatable bonds, 3 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-(benzenesulfonamido)propanoate is sourced from PubChem (CID 24981132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).