7-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid

C19H14FN5O7S2 — CID 19422368

IUPAC7-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2ccc(Nc3nc(F)nc(Nc4ccccc4S(=O)(=O)O)n3)cc2c1
InChIInChI=1S/C19H14FN5O7S2/c20-17-23-18(25-19(24-17)22-14-3-1-2-4-16(14)34(30,31)32)21-11-5-6-13-10(7-11)8-12(9-15(13)26)33(27,28)29/h1-9,26H,(H,27,28,29)(H,30,31,32)(H2,21,22,23,24,25)
InChIKeyGZHLFGGNRTVFML-UHFFFAOYSA-N
MW507.48 g/mol
LogP2.85
Rot. Bonds6

About 7-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid

7-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 19422368) has the molecular formula C19H14FN5O7S2 and a molecular weight of 507.48 g/mol. Its IUPAC name is 7-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID19422368
Molecular FormulaC19H14FN5O7S2
Molecular Weight507.48 g/mol
Exact Mass507.03
IUPAC Name7-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2ccc(Nc3nc(F)nc(Nc4ccccc4S(=O)(=O)O)n3)cc2c1
InChIInChI=1S/C19H14FN5O7S2/c20-17-23-18(25-19(24-17)22-14-3-1-2-4-16(14)34(30,31)32)21-11-5-6-13-10(7-11)8-12(9-15(13)26)33(27,28)29/h1-9,26H,(H,27,28,29)(H,30,31,32)(H2,21,22,23,24,25)
InChIKeyGZHLFGGNRTVFML-UHFFFAOYSA-N
XLogP2.85
TPSA191.70 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 52.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
CID 59858293
2-[[4-fluoro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 147198923
7-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 11719055
CID 87126465
CID 87126465
3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid
CID 15450962
7-[(4-fluorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid
CID 155589449
4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid
CID 19897307
sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 54608541
7-[(2-chlorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid
CID 155589443
N-[7-[[5-[[4-fluoro-6-[(1-sulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid
CID 137171745
4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid
CID 88759239
7-(benzoyloxymethylamino)-4-hydroxynaphthalene-2-sulfonic acid
CID 175367614

Frequently Asked Questions

What is the IUPAC name of 7-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 7-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid (CID 19422368) is 7-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 7-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 7-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid is O=S(=O)(O)c1cc(O)c2ccc(Nc3nc(F)nc(Nc4ccccc4S(=O)(=O)O)n3)cc2c1.
What is the InChIKey of 7-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is GZHLFGGNRTVFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O7S2/c20-17-23-18(25-19(24-17)22-14-3-1-2-4-16(14)34(30,31)32)21-11-5-6-13-10(7-11)8-12(9-15(13)26)33(27,28)29/h1-9,26H,(H,27,28,29)(H,30,31,32)(H2,21,22,23,24,25).
What are the key properties of 7-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid?
7-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 507.48 g/mol, XLogP of 2.85, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 19422368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).