2-amino-4-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C19H19FN6O5S2 — CID 165363742

IUPAC2-amino-4-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESC=CS(=O)(=O)CCN(c1ccccc1)c1nc(F)nc(Nc2ccc(S(=O)(=O)O)c(N)c2)n1
InChIInChI=1S/C19H19FN6O5S2/c1-2-32(27,28)11-10-26(14-6-4-3-5-7-14)19-24-17(20)23-18(25-19)22-13-8-9-16(15(21)12-13)33(29,30)31/h2-9,12H,1,10-11,21H2,(H,29,30,31)(H,22,23,24,25)
InChIKeyBDKKBAREKNHYTR-UHFFFAOYSA-N
MW494.53 g/mol
LogP2.28
Rot. Bonds9

About 2-amino-4-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

2-amino-4-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 165363742) has the molecular formula C19H19FN6O5S2 and a molecular weight of 494.53 g/mol. Its IUPAC name is 2-amino-4-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
PubChem CID165363742
Molecular FormulaC19H19FN6O5S2
Molecular Weight494.53 g/mol
Exact Mass494.08
IUPAC Name2-amino-4-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESC=CS(=O)(=O)CCN(c1ccccc1)c1nc(F)nc(Nc2ccc(S(=O)(=O)O)c(N)c2)n1
InChIInChI=1S/C19H19FN6O5S2/c1-2-32(27,28)11-10-26(14-6-4-3-5-7-14)19-24-17(20)23-18(25-19)22-13-8-9-16(15(21)12-13)33(29,30)31/h2-9,12H,1,10-11,21H2,(H,29,30,31)(H,22,23,24,25)
InChIKeyBDKKBAREKNHYTR-UHFFFAOYSA-N
XLogP2.28
TPSA168.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 2-amino-4-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 165363742) is 2-amino-4-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-amino-4-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 2-amino-4-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is C=CS(=O)(=O)CCN(c1ccccc1)c1nc(F)nc(Nc2ccc(S(=O)(=O)O)c(N)c2)n1.
What is the InChIKey of 2-amino-4-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The InChIKey is BDKKBAREKNHYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O5S2/c1-2-32(27,28)11-10-26(14-6-4-3-5-7-14)19-24-17(20)23-18(25-19)22-13-8-9-16(15(21)12-13)33(29,30)31/h2-9,12H,1,10-11,21H2,(H,29,30,31)(H,22,23,24,25).
What are the key properties of 2-amino-4-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
2-amino-4-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 494.53 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 165363742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).