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

C12H17N7O5S2 — CID 59172515

IUPAC2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCS(=O)(=O)NCCNc1nc(N)nc(Nc2ccccc2S(=O)(=O)O)n1
InChIInChI=1S/C12H17N7O5S2/c1-25(20,21)15-7-6-14-11-17-10(13)18-12(19-11)16-8-4-2-3-5-9(8)26(22,23)24/h2-5,15H,6-7H2,1H3,(H,22,23,24)(H4,13,14,16,17,18,19)
InChIKeyUFYSHUAUQOVYBP-UHFFFAOYSA-N
MW403.45 g/mol
LogP-0.59
Rot. Bonds8

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

2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 59172515) has the molecular formula C12H17N7O5S2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
PubChem CID59172515
Molecular FormulaC12H17N7O5S2
Molecular Weight403.45 g/mol
Exact Mass403.07
IUPAC Name2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCS(=O)(=O)NCCNc1nc(N)nc(Nc2ccccc2S(=O)(=O)O)n1
InChIInChI=1S/C12H17N7O5S2/c1-25(20,21)15-7-6-14-11-17-10(13)18-12(19-11)16-8-4-2-3-5-9(8)26(22,23)24/h2-5,15H,6-7H2,1H3,(H,22,23,24)(H4,13,14,16,17,18,19)
InChIKeyUFYSHUAUQOVYBP-UHFFFAOYSA-N
XLogP-0.59
TPSA189.29 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 5-0.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 59172515) is 2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is CS(=O)(=O)NCCNc1nc(N)nc(Nc2ccccc2S(=O)(=O)O)n1.
What is the InChIKey of 2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The InChIKey is UFYSHUAUQOVYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7O5S2/c1-25(20,21)15-7-6-14-11-17-10(13)18-12(19-11)16-8-4-2-3-5-9(8)26(22,23)24/h2-5,15H,6-7H2,1H3,(H,22,23,24)(H4,13,14,16,17,18,19).
What are the key properties of 2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 403.45 g/mol, XLogP of -0.59, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 59172515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).