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

C13H25N7O6S — CID 22979208

IUPAC2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid
SMILESCCS(=O)(=O)NCCN(CCO)c1nc(NCCO)nc(NCC(=O)O)n1
InChIInChI=1S/C13H25N7O6S/c1-2-27(25,26)16-3-5-20(6-8-22)13-18-11(14-4-7-21)17-12(19-13)15-9-10(23)24/h16,21-22H,2-9H2,1H3,(H,23,24)(H2,14,15,17,18,19)
InChIKeyDXFZZIKZUDJIDL-UHFFFAOYSA-N
MW407.45 g/mol
LogP-2.49
Rot. Bonds14

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

2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid (PubChem CID 22979208) has the molecular formula C13H25N7O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid
PubChem CID22979208
Molecular FormulaC13H25N7O6S
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid
SMILESCCS(=O)(=O)NCCN(CCO)c1nc(NCCO)nc(NCC(=O)O)n1
InChIInChI=1S/C13H25N7O6S/c1-2-27(25,26)16-3-5-20(6-8-22)13-18-11(14-4-7-21)17-12(19-13)15-9-10(23)24/h16,21-22H,2-9H2,1H3,(H,23,24)(H2,14,15,17,18,19)
InChIKeyDXFZZIKZUDJIDL-UHFFFAOYSA-N
XLogP-2.49
TPSA189.90 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500407.45
LogP ≤ 5-2.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid (CID 22979208) is 2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid is CCS(=O)(=O)NCCN(CCO)c1nc(NCCO)nc(NCC(=O)O)n1.
What is the InChIKey of 2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid?
The InChIKey is DXFZZIKZUDJIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N7O6S/c1-2-27(25,26)16-3-5-20(6-8-22)13-18-11(14-4-7-21)17-12(19-13)15-9-10(23)24/h16,21-22H,2-9H2,1H3,(H,23,24)(H2,14,15,17,18,19).
What are the key properties of 2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid?
2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid has a molecular weight of 407.45 g/mol, XLogP of -2.49, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid is sourced from PubChem (CID 22979208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).