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

C13H24N8O8S2 — CID 118052307

IUPAC2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid
SMILESCS(=O)(=O)NCCNc1nc(NCCNS(C)(=O)=O)nc(N(CC(=O)O)CC(=O)O)n1
InChIInChI=1S/C13H24N8O8S2/c1-30(26,27)16-5-3-14-11-18-12(15-4-6-17-31(2,28)29)20-13(19-11)21(7-9(22)23)8-10(24)25/h16-17H,3-8H2,1-2H3,(H,22,23)(H,24,25)(H2,14,15,18,19,20)
InChIKeySTDINULBSTUHIR-UHFFFAOYSA-N
MW484.52 g/mol
LogP-3.23
Rot. Bonds15

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

2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid (PubChem CID 118052307) has the molecular formula C13H24N8O8S2 and a molecular weight of 484.52 g/mol. Its IUPAC name is 2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid
PubChem CID118052307
Molecular FormulaC13H24N8O8S2
Molecular Weight484.52 g/mol
Exact Mass484.12
IUPAC Name2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid
SMILESCS(=O)(=O)NCCNc1nc(NCCNS(C)(=O)=O)nc(N(CC(=O)O)CC(=O)O)n1
InChIInChI=1S/C13H24N8O8S2/c1-30(26,27)16-5-3-14-11-18-12(15-4-6-17-31(2,28)29)20-13(19-11)21(7-9(22)23)8-10(24)25/h16-17H,3-8H2,1-2H3,(H,22,23)(H,24,25)(H2,14,15,18,19,20)
InChIKeySTDINULBSTUHIR-UHFFFAOYSA-N
XLogP-3.23
TPSA232.91 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500484.52
LogP ≤ 5-3.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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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]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid (CID 118052307) is 2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid is CS(=O)(=O)NCCNc1nc(NCCNS(C)(=O)=O)nc(N(CC(=O)O)CC(=O)O)n1.
What is the InChIKey of 2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid?
The InChIKey is STDINULBSTUHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N8O8S2/c1-30(26,27)16-5-3-14-11-18-12(15-4-6-17-31(2,28)29)20-13(19-11)21(7-9(22)23)8-10(24)25/h16-17H,3-8H2,1-2H3,(H,22,23)(H,24,25)(H2,14,15,18,19,20).
What are the key properties of 2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid?
2-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid has a molecular weight of 484.52 g/mol, XLogP of -3.23, 15 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]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 118052307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).