2-[3-[[4-fluoro-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate

C12H14FN5O6S2 — CID 59105520

IUPAC2-[3-[[4-fluoro-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate
SMILESCNc1nc(F)nc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)n1
InChIInChI=1S/C12H14FN5O6S2/c1-14-11-16-10(13)17-12(18-11)15-8-3-2-4-9(7-8)25(19,20)6-5-24-26(21,22)23/h2-4,7H,5-6H2,1H3,(H,21,22,23)(H2,14,15,16,17,18)
InChIKeyNSKGIXLYTHJZTI-UHFFFAOYSA-N
MW407.41 g/mol
LogP0.39
Rot. Bonds8

About 2-[3-[[4-fluoro-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate

2-[3-[[4-fluoro-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 59105520) has the molecular formula C12H14FN5O6S2 and a molecular weight of 407.41 g/mol. Its IUPAC name is 2-[3-[[4-fluoro-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[3-[[4-fluoro-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate
PubChem CID59105520
Molecular FormulaC12H14FN5O6S2
Molecular Weight407.41 g/mol
Exact Mass407.04
IUPAC Name2-[3-[[4-fluoro-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate
SMILESCNc1nc(F)nc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)n1
InChIInChI=1S/C12H14FN5O6S2/c1-14-11-16-10(13)17-12(18-11)15-8-3-2-4-9(7-8)25(19,20)6-5-24-26(21,22)23/h2-4,7H,5-6H2,1H3,(H,21,22,23)(H2,14,15,16,17,18)
InChIKeyNSKGIXLYTHJZTI-UHFFFAOYSA-N
XLogP0.39
TPSA160.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-fluoro-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate?
The IUPAC name of 2-[3-[[4-fluoro-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate (CID 59105520) is 2-[3-[[4-fluoro-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate.
What is the SMILES notation for 2-[3-[[4-fluoro-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate?
The canonical SMILES for 2-[3-[[4-fluoro-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate is CNc1nc(F)nc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)n1.
What is the InChIKey of 2-[3-[[4-fluoro-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate?
The InChIKey is NSKGIXLYTHJZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O6S2/c1-14-11-16-10(13)17-12(18-11)15-8-3-2-4-9(7-8)25(19,20)6-5-24-26(21,22)23/h2-4,7H,5-6H2,1H3,(H,21,22,23)(H2,14,15,16,17,18).
What are the key properties of 2-[3-[[4-fluoro-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate?
2-[3-[[4-fluoro-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 407.41 g/mol, XLogP of 0.39, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-fluoro-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 59105520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).