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

C17H24N7O7S2+ — CID 22955557

IUPAC4-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCS(=O)(=O)NC1C[N+]1(C)c1nc(NCCS(=O)(=O)O)nc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C17H23N7O7S2/c1-3-32(27,28)23-13-10-24(13,2)17-21-15(18-8-9-33(29,30)31)20-16(22-17)19-12-6-4-11(5-7-12)14(25)26/h4-7,13,23H,3,8-10H2,1-2H3,(H3-,18,19,20,21,22,25,26,29,30,31)/p+1
InChIKeyRVHXUZGAYSQHSN-UHFFFAOYSA-O
MW502.56 g/mol
LogP-0.17
Rot. Bonds11

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

4-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 22955557) has the molecular formula C17H24N7O7S2+ and a molecular weight of 502.56 g/mol. Its IUPAC name is 4-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID22955557
Molecular FormulaC17H24N7O7S2+
Molecular Weight502.56 g/mol
Exact Mass502.12
IUPAC Name4-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCS(=O)(=O)NC1C[N+]1(C)c1nc(NCCS(=O)(=O)O)nc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C17H23N7O7S2/c1-3-32(27,28)23-13-10-24(13,2)17-21-15(18-8-9-33(29,30)31)20-16(22-17)19-12-6-4-11(5-7-12)14(25)26/h4-7,13,23H,3,8-10H2,1-2H3,(H3-,18,19,20,21,22,25,26,29,30,31)/p+1
InChIKeyRVHXUZGAYSQHSN-UHFFFAOYSA-O
XLogP-0.17
TPSA200.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 5-0.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_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 4-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 22955557) is 4-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid is CCS(=O)(=O)NC1C[N+]1(C)c1nc(NCCS(=O)(=O)O)nc(Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is RVHXUZGAYSQHSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N7O7S2/c1-3-32(27,28)23-13-10-24(13,2)17-21-15(18-8-9-33(29,30)31)20-16(22-17)19-12-6-4-11(5-7-12)14(25)26/h4-7,13,23H,3,8-10H2,1-2H3,(H3-,18,19,20,21,22,25,26,29,30,31)/p+1.
What are the key properties of 4-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
4-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 502.56 g/mol, XLogP of -0.17, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 22955557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).