4-[[4-[2-hydroxyethyl-[2-(3-methyl-1,1-dioxothiaziridin-2-yl)ethyl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid

C18H25N7O8S2 — CID 21353392

IUPAC4-[[4-[2-hydroxyethyl-[2-(3-methyl-1,1-dioxothiaziridin-2-yl)ethyl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCC1N(CCN(CCO)c2nc(NCCS(=O)(=O)O)nc(Nc3ccc(C(=O)O)cc3)n2)S1(=O)=O
InChIInChI=1S/C18H25N7O8S2/c1-12-25(35(12,32)33)8-7-24(9-10-26)18-22-16(19-6-11-34(29,30)31)21-17(23-18)20-14-4-2-13(3-5-14)15(27)28/h2-5,12,26H,6-11H2,1H3,(H,27,28)(H,29,30,31)(H2,19,20,21,22,23)
InChIKeyYLXSIEOAHTVVFP-UHFFFAOYSA-N
MW531.57 g/mol
LogP-0.60
Rot. Bonds13

About 4-[[4-[2-hydroxyethyl-[2-(3-methyl-1,1-dioxothiaziridin-2-yl)ethyl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid

4-[[4-[2-hydroxyethyl-[2-(3-methyl-1,1-dioxothiaziridin-2-yl)ethyl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 21353392) has the molecular formula C18H25N7O8S2 and a molecular weight of 531.57 g/mol. Its IUPAC name is 4-[[4-[2-hydroxyethyl-[2-(3-methyl-1,1-dioxothiaziridin-2-yl)ethyl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[2-hydroxyethyl-[2-(3-methyl-1,1-dioxothiaziridin-2-yl)ethyl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID21353392
Molecular FormulaC18H25N7O8S2
Molecular Weight531.57 g/mol
Exact Mass531.12
IUPAC Name4-[[4-[2-hydroxyethyl-[2-(3-methyl-1,1-dioxothiaziridin-2-yl)ethyl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCC1N(CCN(CCO)c2nc(NCCS(=O)(=O)O)nc(Nc3ccc(C(=O)O)cc3)n2)S1(=O)=O
InChIInChI=1S/C18H25N7O8S2/c1-12-25(35(12,32)33)8-7-24(9-10-26)18-22-16(19-6-11-34(29,30)31)21-17(23-18)20-14-4-2-13(3-5-14)15(27)28/h2-5,12,26H,6-11H2,1H3,(H,27,28)(H,29,30,31)(H2,19,20,21,22,23)
InChIKeyYLXSIEOAHTVVFP-UHFFFAOYSA-N
XLogP-0.60
TPSA215.02 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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-hydroxyethyl-[2-(3-methyl-1,1-dioxothiaziridin-2-yl)ethyl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-[2-hydroxyethyl-[2-(3-methyl-1,1-dioxothiaziridin-2-yl)ethyl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 21353392) is 4-[[4-[2-hydroxyethyl-[2-(3-methyl-1,1-dioxothiaziridin-2-yl)ethyl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[2-hydroxyethyl-[2-(3-methyl-1,1-dioxothiaziridin-2-yl)ethyl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[2-hydroxyethyl-[2-(3-methyl-1,1-dioxothiaziridin-2-yl)ethyl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid is CC1N(CCN(CCO)c2nc(NCCS(=O)(=O)O)nc(Nc3ccc(C(=O)O)cc3)n2)S1(=O)=O.
What is the InChIKey of 4-[[4-[2-hydroxyethyl-[2-(3-methyl-1,1-dioxothiaziridin-2-yl)ethyl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is YLXSIEOAHTVVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O8S2/c1-12-25(35(12,32)33)8-7-24(9-10-26)18-22-16(19-6-11-34(29,30)31)21-17(23-18)20-14-4-2-13(3-5-14)15(27)28/h2-5,12,26H,6-11H2,1H3,(H,27,28)(H,29,30,31)(H2,19,20,21,22,23).
What are the key properties of 4-[[4-[2-hydroxyethyl-[2-(3-methyl-1,1-dioxothiaziridin-2-yl)ethyl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
4-[[4-[2-hydroxyethyl-[2-(3-methyl-1,1-dioxothiaziridin-2-yl)ethyl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 531.57 g/mol, XLogP of -0.60, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-hydroxyethyl-[2-(3-methyl-1,1-dioxothiaziridin-2-yl)ethyl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 21353392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).