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

C17H24N7O5S+ — CID 22955553

IUPAC3-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCS(=O)(=O)NC1C[N+]1(C)c1nc(NCCO)nc(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C17H23N7O5S/c1-3-30(28,29)23-13-10-24(13,2)17-21-15(18-7-8-25)20-16(22-17)19-12-6-4-5-11(9-12)14(26)27/h4-6,9,13,23,25H,3,7-8,10H2,1-2H3,(H2-,18,19,20,21,22,26,27)/p+1
InChIKeyFBYPNAUJROAVKN-UHFFFAOYSA-O
MW438.49 g/mol
LogP-0.07
Rot. Bonds10

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

3-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 22955553) has the molecular formula C17H24N7O5S+ and a molecular weight of 438.49 g/mol. Its IUPAC name is 3-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID22955553
Molecular FormulaC17H24N7O5S+
Molecular Weight438.49 g/mol
Exact Mass438.16
IUPAC Name3-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCS(=O)(=O)NC1C[N+]1(C)c1nc(NCCO)nc(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C17H23N7O5S/c1-3-30(28,29)23-13-10-24(13,2)17-21-15(18-7-8-25)20-16(22-17)19-12-6-4-5-11(9-12)14(26)27/h4-6,9,13,23,25H,3,7-8,10H2,1-2H3,(H2-,18,19,20,21,22,26,27)/p+1
InChIKeyFBYPNAUJROAVKN-UHFFFAOYSA-O
XLogP-0.07
TPSA166.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 5-0.07
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 3-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 22955553) is 3-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid is CCS(=O)(=O)NC1C[N+]1(C)c1nc(NCCO)nc(Nc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is FBYPNAUJROAVKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N7O5S/c1-3-30(28,29)23-13-10-24(13,2)17-21-15(18-7-8-25)20-16(22-17)19-12-6-4-5-11(9-12)14(26)27/h4-6,9,13,23,25H,3,7-8,10H2,1-2H3,(H2-,18,19,20,21,22,26,27)/p+1.
What are the key properties of 3-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
3-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 438.49 g/mol, XLogP of -0.07, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 22955553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).