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

C14H18N8O7S2 — CID 23539798

IUPAC2-[[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESO=c1[nH]c2ccc(Nc3nc(NCCS(=O)(=O)O)nc(NCCS(=O)(=O)O)n3)cc2[nH]1
InChIInChI=1S/C14H18N8O7S2/c23-14-18-9-2-1-8(7-10(9)19-14)17-13-21-11(15-3-5-30(24,25)26)20-12(22-13)16-4-6-31(27,28)29/h1-2,7H,3-6H2,(H2,18,19,23)(H,24,25,26)(H,27,28,29)(H3,15,16,17,20,21,22)
InChIKeySAGSRJACUSARCF-UHFFFAOYSA-N
MW474.48 g/mol
LogP-0.62
Rot. Bonds10

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

2-[[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (PubChem CID 23539798) has the molecular formula C14H18N8O7S2 and a molecular weight of 474.48 g/mol. Its IUPAC name is 2-[[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
PubChem CID23539798
Molecular FormulaC14H18N8O7S2
Molecular Weight474.48 g/mol
Exact Mass474.07
IUPAC Name2-[[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESO=c1[nH]c2ccc(Nc3nc(NCCS(=O)(=O)O)nc(NCCS(=O)(=O)O)n3)cc2[nH]1
InChIInChI=1S/C14H18N8O7S2/c23-14-18-9-2-1-8(7-10(9)19-14)17-13-21-11(15-3-5-30(24,25)26)20-12(22-13)16-4-6-31(27,28)29/h1-2,7H,3-6H2,(H2,18,19,23)(H,24,25,26)(H,27,28,29)(H3,15,16,17,20,21,22)
InChIKeySAGSRJACUSARCF-UHFFFAOYSA-N
XLogP-0.62
TPSA232.15 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500474.48
LogP ≤ 5-0.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (CID 23539798) is 2-[[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is O=c1[nH]c2ccc(Nc3nc(NCCS(=O)(=O)O)nc(NCCS(=O)(=O)O)n3)cc2[nH]1.
What is the InChIKey of 2-[[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The InChIKey is SAGSRJACUSARCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N8O7S2/c23-14-18-9-2-1-8(7-10(9)19-14)17-13-21-11(15-3-5-30(24,25)26)20-12(22-13)16-4-6-31(27,28)29/h1-2,7H,3-6H2,(H2,18,19,23)(H,24,25,26)(H,27,28,29)(H3,15,16,17,20,21,22).
What are the key properties of 2-[[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
2-[[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid has a molecular weight of 474.48 g/mol, XLogP of -0.62, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 23539798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).