2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid

C11H24N8O7S3 — CID 90253664

IUPAC2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESCS(=O)(=O)NCCNc1nc(NCCNS(C)(=O)=O)nc(NCCS(=O)(=O)O)n1
InChIInChI=1S/C11H24N8O7S3/c1-27(20,21)15-5-3-12-9-17-10(13-4-6-16-28(2,22)23)19-11(18-9)14-7-8-29(24,25)26/h15-16H,3-8H2,1-2H3,(H,24,25,26)(H3,12,13,14,17,18,19)
InChIKeyUUIOTZXPQOKTGH-UHFFFAOYSA-N
MW476.56 g/mol
LogP-2.91
Rot. Bonds14

About 2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid

2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (PubChem CID 90253664) has the molecular formula C11H24N8O7S3 and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
PubChem CID90253664
Molecular FormulaC11H24N8O7S3
Molecular Weight476.56 g/mol
Exact Mass476.09
IUPAC Name2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESCS(=O)(=O)NCCNc1nc(NCCNS(C)(=O)=O)nc(NCCS(=O)(=O)O)n1
InChIInChI=1S/C11H24N8O7S3/c1-27(20,21)15-5-3-12-9-17-10(13-4-6-16-28(2,22)23)19-11(18-9)14-7-8-29(24,25)26/h15-16H,3-8H2,1-2H3,(H,24,25,26)(H3,12,13,14,17,18,19)
InChIKeyUUIOTZXPQOKTGH-UHFFFAOYSA-N
XLogP-2.91
TPSA221.47 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500476.56
LogP ≤ 5-2.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (CID 90253664) is 2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is CS(=O)(=O)NCCNc1nc(NCCNS(C)(=O)=O)nc(NCCS(=O)(=O)O)n1.
What is the InChIKey of 2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The InChIKey is UUIOTZXPQOKTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N8O7S3/c1-27(20,21)15-5-3-12-9-17-10(13-4-6-16-28(2,22)23)19-11(18-9)14-7-8-29(24,25)26/h15-16H,3-8H2,1-2H3,(H,24,25,26)(H3,12,13,14,17,18,19).
What are the key properties of 2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid has a molecular weight of 476.56 g/mol, XLogP of -2.91, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 90253664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).