3-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid

C17H25N7O5S — CID 22942452

IUPAC3-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCS(=O)(=O)NCCN(C)c1nc(NCCO)nc(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C17H25N7O5S/c1-3-30(28,29)19-7-9-24(2)17-22-15(18-8-10-25)21-16(23-17)20-13-6-4-5-12(11-13)14(26)27/h4-6,11,19,25H,3,7-10H2,1-2H3,(H,26,27)(H2,18,20,21,22,23)
InChIKeyXTZOUMGXESVQPC-UHFFFAOYSA-N
MW439.50 g/mol
LogP0.09
Rot. Bonds12

About 3-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid

3-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 22942452) has the molecular formula C17H25N7O5S and a molecular weight of 439.50 g/mol. Its IUPAC name is 3-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID22942452
Molecular FormulaC17H25N7O5S
Molecular Weight439.50 g/mol
Exact Mass439.16
IUPAC Name3-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCS(=O)(=O)NCCN(C)c1nc(NCCO)nc(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C17H25N7O5S/c1-3-30(28,29)19-7-9-24(2)17-22-15(18-8-10-25)21-16(23-17)20-13-6-4-5-12(11-13)14(26)27/h4-6,11,19,25H,3,7-10H2,1-2H3,(H,26,27)(H2,18,20,21,22,23)
InChIKeyXTZOUMGXESVQPC-UHFFFAOYSA-N
XLogP0.09
TPSA169.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 22942452) is 3-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid is CCS(=O)(=O)NCCN(C)c1nc(NCCO)nc(Nc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is XTZOUMGXESVQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O5S/c1-3-30(28,29)19-7-9-24(2)17-22-15(18-8-10-25)21-16(23-17)20-13-6-4-5-12(11-13)14(26)27/h4-6,11,19,25H,3,7-10H2,1-2H3,(H,26,27)(H2,18,20,21,22,23).
What are the key properties of 3-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
3-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 439.50 g/mol, XLogP of 0.09, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 22942452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).