4-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid

C16H14FN5O6S2 — CID 59858293

IUPAC4-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
SMILESCc1cc(Nc2nc(F)nc(Nc3ccccc3S(=O)(=O)O)n2)ccc1S(=O)(=O)O
InChIInChI=1S/C16H14FN5O6S2/c1-9-8-10(6-7-12(9)29(23,24)25)18-15-20-14(17)21-16(22-15)19-11-4-2-3-5-13(11)30(26,27)28/h2-8H,1H3,(H,23,24,25)(H,26,27,28)(H2,18,19,20,21,22)
InChIKeyCOULBTDLFNISFC-UHFFFAOYSA-N
MW455.45 g/mol
LogP2.30
Rot. Bonds6

About 4-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid

4-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid (PubChem CID 59858293) has the molecular formula C16H14FN5O6S2 and a molecular weight of 455.45 g/mol. Its IUPAC name is 4-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
PubChem CID59858293
Molecular FormulaC16H14FN5O6S2
Molecular Weight455.45 g/mol
Exact Mass455.04
IUPAC Name4-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
SMILESCc1cc(Nc2nc(F)nc(Nc3ccccc3S(=O)(=O)O)n2)ccc1S(=O)(=O)O
InChIInChI=1S/C16H14FN5O6S2/c1-9-8-10(6-7-12(9)29(23,24)25)18-15-20-14(17)21-16(22-15)19-11-4-2-3-5-13(11)30(26,27)28/h2-8H,1H3,(H,23,24,25)(H,26,27,28)(H2,18,19,20,21,22)
InChIKeyCOULBTDLFNISFC-UHFFFAOYSA-N
XLogP2.30
TPSA171.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 19422368
2-amino-4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 20645251
4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylbenzenesulfonic acid
CID 21343192
3-[4-[[5-[[4-fluoro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,5-disulfonic acid
CID 136612206
4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid
CID 19897307
disodium;bis(5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid);hydron
CID 173062773
2-[[4-fluoro-6-[3-(5-fluoro-2,4-dinitroanilino)-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-(methylamino)benzene-1,4-disulfonic acid
CID 21343150
4-[[4-(2-acetamidoethylamino)-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
CID 59105497
4-[[4-(3,4-dimethylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid;methane
CID 162033902
2-[(4-amino-9,10-dioxoanthracen-1-yl)amino]-5-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 123823277
ethane;3-[[4-fluoro-6-[3-(methylsulfinyloxyamino)anilino]-1,3,5-triazin-2-yl]amino]-4-methylbenzenesulfonic acid
CID 54540960
4-[[4-chloro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
CID 20705358

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid?
The IUPAC name of 4-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid (CID 59858293) is 4-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid?
The canonical SMILES for 4-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid is Cc1cc(Nc2nc(F)nc(Nc3ccccc3S(=O)(=O)O)n2)ccc1S(=O)(=O)O.
What is the InChIKey of 4-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid?
The InChIKey is COULBTDLFNISFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O6S2/c1-9-8-10(6-7-12(9)29(23,24)25)18-15-20-14(17)21-16(22-15)19-11-4-2-3-5-13(11)30(26,27)28/h2-8H,1H3,(H,23,24,25)(H,26,27,28)(H2,18,19,20,21,22).
What are the key properties of 4-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid?
4-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid has a molecular weight of 455.45 g/mol, XLogP of 2.30, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid is sourced from PubChem (CID 59858293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).