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

C12H22N7O5S+ — CID 22955550

IUPAC2-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid
SMILESCCS(=O)(=O)NC1C[N+]1(C)c1nc(NCCO)nc(NCC(=O)O)n1
InChIInChI=1S/C12H21N7O5S/c1-3-25(23,24)18-8-7-19(8,2)12-16-10(13-4-5-20)15-11(17-12)14-6-9(21)22/h8,18,20H,3-7H2,1-2H3,(H2-,13,14,15,16,17,21,22)/p+1
InChIKeyYUUSGNSHCRHNPE-UHFFFAOYSA-O
MW376.42 g/mol
LogP-2.01
Rot. Bonds10

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

2-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid (PubChem CID 22955550) has the molecular formula C12H22N7O5S+ and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid
PubChem CID22955550
Molecular FormulaC12H22N7O5S+
Molecular Weight376.42 g/mol
Exact Mass376.14
IUPAC Name2-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid
SMILESCCS(=O)(=O)NC1C[N+]1(C)c1nc(NCCO)nc(NCC(=O)O)n1
InChIInChI=1S/C12H21N7O5S/c1-3-25(23,24)18-8-7-19(8,2)12-16-10(13-4-5-20)15-11(17-12)14-6-9(21)22/h8,18,20H,3-7H2,1-2H3,(H2-,13,14,15,16,17,21,22)/p+1
InChIKeyYUUSGNSHCRHNPE-UHFFFAOYSA-O
XLogP-2.01
TPSA166.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 5-2.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid (CID 22955550) is 2-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid is CCS(=O)(=O)NC1C[N+]1(C)c1nc(NCCO)nc(NCC(=O)O)n1.
What is the InChIKey of 2-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid?
The InChIKey is YUUSGNSHCRHNPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21N7O5S/c1-3-25(23,24)18-8-7-19(8,2)12-16-10(13-4-5-20)15-11(17-12)14-6-9(21)22/h8,18,20H,3-7H2,1-2H3,(H2-,13,14,15,16,17,21,22)/p+1.
What are the key properties of 2-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid?
2-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid has a molecular weight of 376.42 g/mol, XLogP of -2.01, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid is sourced from PubChem (CID 22955550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).