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

C10H21N7O8S3 — CID 58925104

IUPAC2-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESCS(=O)(=O)NCCNc1nc(NCCS(=O)(=O)O)nc(NCCS(=O)(=O)O)n1
InChIInChI=1S/C10H21N7O8S3/c1-26(18,19)14-3-2-11-8-15-9(12-4-6-27(20,21)22)17-10(16-8)13-5-7-28(23,24)25/h14H,2-7H2,1H3,(H,20,21,22)(H,23,24,25)(H3,11,12,13,15,16,17)
InChIKeyJLDCIEJDNNYEQF-UHFFFAOYSA-N
MW463.52 g/mol
LogP-2.57
Rot. Bonds13

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

2-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (PubChem CID 58925104) has the molecular formula C10H21N7O8S3 and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
PubChem CID58925104
Molecular FormulaC10H21N7O8S3
Molecular Weight463.52 g/mol
Exact Mass463.06
IUPAC Name2-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESCS(=O)(=O)NCCNc1nc(NCCS(=O)(=O)O)nc(NCCS(=O)(=O)O)n1
InChIInChI=1S/C10H21N7O8S3/c1-26(18,19)14-3-2-11-8-15-9(12-4-6-27(20,21)22)17-10(16-8)13-5-7-28(23,24)25/h14H,2-7H2,1H3,(H,20,21,22)(H,23,24,25)(H3,11,12,13,15,16,17)
InChIKeyJLDCIEJDNNYEQF-UHFFFAOYSA-N
XLogP-2.57
TPSA229.67 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500463.52
LogP ≤ 5-2.57
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (CID 58925104) is 2-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is CS(=O)(=O)NCCNc1nc(NCCS(=O)(=O)O)nc(NCCS(=O)(=O)O)n1.
What is the InChIKey of 2-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The InChIKey is JLDCIEJDNNYEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N7O8S3/c1-26(18,19)14-3-2-11-8-15-9(12-4-6-27(20,21)22)17-10(16-8)13-5-7-28(23,24)25/h14H,2-7H2,1H3,(H,20,21,22)(H,23,24,25)(H3,11,12,13,15,16,17).
What are the key properties of 2-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
2-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid has a molecular weight of 463.52 g/mol, XLogP of -2.57, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 58925104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).