2-[[4-methyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid

C8H15N5O6S2 — CID 21052257

IUPAC2-[[4-methyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESCc1nc(NCCS(=O)(=O)O)nc(NCCS(=O)(=O)O)n1
InChIInChI=1S/C8H15N5O6S2/c1-6-11-7(9-2-4-20(14,15)16)13-8(12-6)10-3-5-21(17,18)19/h2-5H2,1H3,(H,14,15,16)(H,17,18,19)(H2,9,10,11,12,13)
InChIKeyNBRUONFCYJOOIG-UHFFFAOYSA-N
MW341.37 g/mol
LogP-1.22
Rot. Bonds8

About 2-[[4-methyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid

2-[[4-methyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (PubChem CID 21052257) has the molecular formula C8H15N5O6S2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-[[4-methyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-methyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
PubChem CID21052257
Molecular FormulaC8H15N5O6S2
Molecular Weight341.37 g/mol
Exact Mass341.05
IUPAC Name2-[[4-methyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESCc1nc(NCCS(=O)(=O)O)nc(NCCS(=O)(=O)O)n1
InChIInChI=1S/C8H15N5O6S2/c1-6-11-7(9-2-4-20(14,15)16)13-8(12-6)10-3-5-21(17,18)19/h2-5H2,1H3,(H,14,15,16)(H,17,18,19)(H2,9,10,11,12,13)
InChIKeyNBRUONFCYJOOIG-UHFFFAOYSA-N
XLogP-1.22
TPSA171.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-methyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (CID 21052257) is 2-[[4-methyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-methyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-methyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is Cc1nc(NCCS(=O)(=O)O)nc(NCCS(=O)(=O)O)n1.
What is the InChIKey of 2-[[4-methyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The InChIKey is NBRUONFCYJOOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O6S2/c1-6-11-7(9-2-4-20(14,15)16)13-8(12-6)10-3-5-21(17,18)19/h2-5H2,1H3,(H,14,15,16)(H,17,18,19)(H2,9,10,11,12,13).
What are the key properties of 2-[[4-methyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
2-[[4-methyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid has a molecular weight of 341.37 g/mol, XLogP of -1.22, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 21052257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).