ethane;3-[[4-fluoro-6-[3-(methylsulfinyloxyamino)anilino]-1,3,5-triazin-2-yl]amino]-4-methylbenzenesulfonic acid

C19H23FN6O5S2 — CID 54540960

IUPACethane;3-[[4-fluoro-6-[3-(methylsulfinyloxyamino)anilino]-1,3,5-triazin-2-yl]amino]-4-methylbenzenesulfonic acid
SMILESCC.Cc1ccc(S(=O)(=O)O)cc1Nc1nc(F)nc(Nc2cccc(NOS(C)=O)c2)n1
InChIInChI=1S/C17H17FN6O5S2.C2H6/c1-10-6-7-13(31(26,27)28)9-14(10)20-17-22-15(18)21-16(23-17)19-11-4-3-5-12(8-11)24-29-30(2)25;1-2/h3-9,24H,1-2H3,(H,26,27,28)(H2,19,20,21,22,23);1-2H3
InChIKeyZDEBCQXWAIRFEU-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.72
Rot. Bonds8

About ethane;3-[[4-fluoro-6-[3-(methylsulfinyloxyamino)anilino]-1,3,5-triazin-2-yl]amino]-4-methylbenzenesulfonic acid

ethane;3-[[4-fluoro-6-[3-(methylsulfinyloxyamino)anilino]-1,3,5-triazin-2-yl]amino]-4-methylbenzenesulfonic acid (PubChem CID 54540960) has the molecular formula C19H23FN6O5S2 and a molecular weight of 498.56 g/mol. Its IUPAC name is ethane;3-[[4-fluoro-6-[3-(methylsulfinyloxyamino)anilino]-1,3,5-triazin-2-yl]amino]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Nameethane;3-[[4-fluoro-6-[3-(methylsulfinyloxyamino)anilino]-1,3,5-triazin-2-yl]amino]-4-methylbenzenesulfonic acid
PubChem CID54540960
Molecular FormulaC19H23FN6O5S2
Molecular Weight498.56 g/mol
Exact Mass498.12
IUPAC Nameethane;3-[[4-fluoro-6-[3-(methylsulfinyloxyamino)anilino]-1,3,5-triazin-2-yl]amino]-4-methylbenzenesulfonic acid
SMILESCC.Cc1ccc(S(=O)(=O)O)cc1Nc1nc(F)nc(Nc2cccc(NOS(C)=O)c2)n1
InChIInChI=1S/C17H17FN6O5S2.C2H6/c1-10-6-7-13(31(26,27)28)9-14(10)20-17-22-15(18)21-16(23-17)19-11-4-3-5-12(8-11)24-29-30(2)25;1-2/h3-9,24H,1-2H3,(H,26,27,28)(H2,19,20,21,22,23);1-2H3
InChIKeyZDEBCQXWAIRFEU-UHFFFAOYSA-N
XLogP3.72
TPSA155.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[[4-fluoro-6-[3-(methylsulfinyloxyamino)anilino]-1,3,5-triazin-2-yl]amino]-4-methylbenzenesulfonic acid?
The IUPAC name of ethane;3-[[4-fluoro-6-[3-(methylsulfinyloxyamino)anilino]-1,3,5-triazin-2-yl]amino]-4-methylbenzenesulfonic acid (CID 54540960) is ethane;3-[[4-fluoro-6-[3-(methylsulfinyloxyamino)anilino]-1,3,5-triazin-2-yl]amino]-4-methylbenzenesulfonic acid.
What is the SMILES notation for ethane;3-[[4-fluoro-6-[3-(methylsulfinyloxyamino)anilino]-1,3,5-triazin-2-yl]amino]-4-methylbenzenesulfonic acid?
The canonical SMILES for ethane;3-[[4-fluoro-6-[3-(methylsulfinyloxyamino)anilino]-1,3,5-triazin-2-yl]amino]-4-methylbenzenesulfonic acid is CC.Cc1ccc(S(=O)(=O)O)cc1Nc1nc(F)nc(Nc2cccc(NOS(C)=O)c2)n1.
What is the InChIKey of ethane;3-[[4-fluoro-6-[3-(methylsulfinyloxyamino)anilino]-1,3,5-triazin-2-yl]amino]-4-methylbenzenesulfonic acid?
The InChIKey is ZDEBCQXWAIRFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O5S2.C2H6/c1-10-6-7-13(31(26,27)28)9-14(10)20-17-22-15(18)21-16(23-17)19-11-4-3-5-12(8-11)24-29-30(2)25;1-2/h3-9,24H,1-2H3,(H,26,27,28)(H2,19,20,21,22,23);1-2H3.
What are the key properties of ethane;3-[[4-fluoro-6-[3-(methylsulfinyloxyamino)anilino]-1,3,5-triazin-2-yl]amino]-4-methylbenzenesulfonic acid?
ethane;3-[[4-fluoro-6-[3-(methylsulfinyloxyamino)anilino]-1,3,5-triazin-2-yl]amino]-4-methylbenzenesulfonic acid has a molecular weight of 498.56 g/mol, XLogP of 3.72, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[4-fluoro-6-[3-(methylsulfinyloxyamino)anilino]-1,3,5-triazin-2-yl]amino]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 54540960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).