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

C18H25N7O7S — CID 22942464

IUPAC5-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
SMILESCCS(=O)(=O)NCCN(C)c1nc(NCCO)nc(Nc2cc(C(=O)O)cc(C(=O)O)c2)n1
InChIInChI=1S/C18H25N7O7S/c1-3-33(31,32)20-4-6-25(2)18-23-16(19-5-7-26)22-17(24-18)21-13-9-11(14(27)28)8-12(10-13)15(29)30/h8-10,20,26H,3-7H2,1-2H3,(H,27,28)(H,29,30)(H2,19,21,22,23,24)
InChIKeyHISADYOPKGEJTR-UHFFFAOYSA-N
MW483.51 g/mol
LogP-0.21
Rot. Bonds13

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

5-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 22942464) has the molecular formula C18H25N7O7S and a molecular weight of 483.51 g/mol. Its IUPAC name is 5-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
PubChem CID22942464
Molecular FormulaC18H25N7O7S
Molecular Weight483.51 g/mol
Exact Mass483.15
IUPAC Name5-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
SMILESCCS(=O)(=O)NCCN(C)c1nc(NCCO)nc(Nc2cc(C(=O)O)cc(C(=O)O)c2)n1
InChIInChI=1S/C18H25N7O7S/c1-3-33(31,32)20-4-6-25(2)18-23-16(19-5-7-26)22-17(24-18)21-13-9-11(14(27)28)8-12(10-13)15(29)30/h8-10,20,26H,3-7H2,1-2H3,(H,27,28)(H,29,30)(H2,19,21,22,23,24)
InChIKeyHISADYOPKGEJTR-UHFFFAOYSA-N
XLogP-0.21
TPSA206.97 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500483.51
LogP ≤ 5-0.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid (CID 22942464) is 5-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid is CCS(=O)(=O)NCCN(C)c1nc(NCCO)nc(Nc2cc(C(=O)O)cc(C(=O)O)c2)n1.
What is the InChIKey of 5-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is HISADYOPKGEJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O7S/c1-3-33(31,32)20-4-6-25(2)18-23-16(19-5-7-26)22-17(24-18)21-13-9-11(14(27)28)8-12(10-13)15(29)30/h8-10,20,26H,3-7H2,1-2H3,(H,27,28)(H,29,30)(H2,19,21,22,23,24).
What are the key properties of 5-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
5-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 483.51 g/mol, XLogP of -0.21, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 22942464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).