2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid

C17H27N7O7S2 — CID 22979209

IUPAC2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESCCS(=O)(=O)NCCN(CCO)c1nc(NCCS(=O)(=O)O)nc(Nc2ccc(O)cc2)n1
InChIInChI=1S/C17H27N7O7S2/c1-2-32(27,28)19-7-9-24(10-11-25)17-22-15(18-8-12-33(29,30)31)21-16(23-17)20-13-3-5-14(26)6-4-13/h3-6,19,25-26H,2,7-12H2,1H3,(H,29,30,31)(H2,18,20,21,22,23)
InChIKeyAINCDHBPWMTCBH-UHFFFAOYSA-N
MW505.58 g/mol
LogP-0.64
Rot. Bonds14

About 2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid

2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (PubChem CID 22979209) has the molecular formula C17H27N7O7S2 and a molecular weight of 505.58 g/mol. Its IUPAC name is 2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
PubChem CID22979209
Molecular FormulaC17H27N7O7S2
Molecular Weight505.58 g/mol
Exact Mass505.14
IUPAC Name2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESCCS(=O)(=O)NCCN(CCO)c1nc(NCCS(=O)(=O)O)nc(Nc2ccc(O)cc2)n1
InChIInChI=1S/C17H27N7O7S2/c1-2-32(27,28)19-7-9-24(10-11-25)17-22-15(18-8-12-33(29,30)31)21-16(23-17)20-13-3-5-14(26)6-4-13/h3-6,19,25-26H,2,7-12H2,1H3,(H,29,30,31)(H2,18,20,21,22,23)
InChIKeyAINCDHBPWMTCBH-UHFFFAOYSA-N
XLogP-0.64
TPSA206.97 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 5-0.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (CID 22979209) is 2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is CCS(=O)(=O)NCCN(CCO)c1nc(NCCS(=O)(=O)O)nc(Nc2ccc(O)cc2)n1.
What is the InChIKey of 2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The InChIKey is AINCDHBPWMTCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O7S2/c1-2-32(27,28)19-7-9-24(10-11-25)17-22-15(18-8-12-33(29,30)31)21-16(23-17)20-13-3-5-14(26)6-4-13/h3-6,19,25-26H,2,7-12H2,1H3,(H,29,30,31)(H2,18,20,21,22,23).
What are the key properties of 2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid has a molecular weight of 505.58 g/mol, XLogP of -0.64, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 22979209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).