5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-ethenylbenzenesulfonic acid

C21H22N6O4S — CID 122705343

IUPAC5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-ethenylbenzenesulfonic acid
SMILESC=Cc1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1S(=O)(=O)O
InChIInChI=1S/C21H22N6O4S/c1-2-15-8-9-17(14-18(15)32(28,29)30)23-20-24-19(22-16-6-4-3-5-7-16)25-21(26-20)27-10-12-31-13-11-27/h2-9,14H,1,10-13H2,(H,28,29,30)(H2,22,23,24,25,26)
InChIKeyHCQIMXSVEGSFLD-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.09
Rot. Bonds7

About 5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-ethenylbenzenesulfonic acid

5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-ethenylbenzenesulfonic acid (PubChem CID 122705343) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is 5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-ethenylbenzenesulfonic acid.

Molecular Properties

Compound Name5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-ethenylbenzenesulfonic acid
PubChem CID122705343
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-ethenylbenzenesulfonic acid
SMILESC=Cc1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1S(=O)(=O)O
InChIInChI=1S/C21H22N6O4S/c1-2-15-8-9-17(14-18(15)32(28,29)30)23-20-24-19(22-16-6-4-3-5-7-16)25-21(26-20)27-10-12-31-13-11-27/h2-9,14H,1,10-13H2,(H,28,29,30)(H2,22,23,24,25,26)
InChIKeyHCQIMXSVEGSFLD-UHFFFAOYSA-N
XLogP3.09
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-ethenylbenzenesulfonic acid with MolForge

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Related Compounds

CID 87917809
CID 87917809
CID 173063284
CID 173063284
2-N-[4-[(E)-2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-methylsulfonylphenyl]ethenyl]-3-methylsulfonylphenyl]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 66587939
5-[[4-(2-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 175866375
5-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 88798777
5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-prop-1-enyl]benzenesulfonic acid
CID 58661566
sodium;2-[[4-[4-[(E)-2-[4-[[4-(2,5-disulfoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid;hydride
CID 173393010
CID 175768477
CID 175768477
4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoic acid
CID 4767474
tetrasodium;5-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 72737827
tetrasodium;5-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 6451865
(3Z)-5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[[(7Z)-8-oxo-7-(phenylhydrazinylidene)-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
CID 25087847

Frequently Asked Questions

What is the IUPAC name of 5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-ethenylbenzenesulfonic acid?
The IUPAC name of 5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-ethenylbenzenesulfonic acid (CID 122705343) is 5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-ethenylbenzenesulfonic acid.
What is the SMILES notation for 5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-ethenylbenzenesulfonic acid?
The canonical SMILES for 5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-ethenylbenzenesulfonic acid is C=Cc1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1S(=O)(=O)O.
What is the InChIKey of 5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-ethenylbenzenesulfonic acid?
The InChIKey is HCQIMXSVEGSFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-2-15-8-9-17(14-18(15)32(28,29)30)23-20-24-19(22-16-6-4-3-5-7-16)25-21(26-20)27-10-12-31-13-11-27/h2-9,14H,1,10-13H2,(H,28,29,30)(H2,22,23,24,25,26).
What are the key properties of 5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-ethenylbenzenesulfonic acid?
5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-ethenylbenzenesulfonic acid has a molecular weight of 454.51 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-ethenylbenzenesulfonic acid is sourced from PubChem (CID 122705343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).