5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-prop-1-enyl]benzenesulfonic acid

C16H20N6O4S — CID 58661566

IUPAC5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-prop-1-enyl]benzenesulfonic acid
SMILESC/C=C/c1ccc(Nc2nc(N)nc(N3CCOCC3)n2)cc1S(=O)(=O)O
InChIInChI=1S/C16H20N6O4S/c1-2-3-11-4-5-12(10-13(11)27(23,24)25)18-15-19-14(17)20-16(21-15)22-6-8-26-9-7-22/h2-5,10H,6-9H2,1H3,(H,23,24,25)(H3,17,18,19,20,21)/b3-2+
InChIKeyYWFOYVXXVYBFLH-NSCUHMNNSA-N
MW392.44 g/mol
LogP1.31
Rot. Bonds5

About 5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-prop-1-enyl]benzenesulfonic acid

5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-prop-1-enyl]benzenesulfonic acid (PubChem CID 58661566) has the molecular formula C16H20N6O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is 5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-prop-1-enyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-prop-1-enyl]benzenesulfonic acid
PubChem CID58661566
Molecular FormulaC16H20N6O4S
Molecular Weight392.44 g/mol
Exact Mass392.13
IUPAC Name5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-prop-1-enyl]benzenesulfonic acid
SMILESC/C=C/c1ccc(Nc2nc(N)nc(N3CCOCC3)n2)cc1S(=O)(=O)O
InChIInChI=1S/C16H20N6O4S/c1-2-3-11-4-5-12(10-13(11)27(23,24)25)18-15-19-14(17)20-16(21-15)22-6-8-26-9-7-22/h2-5,10H,6-9H2,1H3,(H,23,24,25)(H3,17,18,19,20,21)/b3-2+
InChIKeyYWFOYVXXVYBFLH-NSCUHMNNSA-N
XLogP1.31
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-prop-1-enyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-prop-1-enyl]benzenesulfonic acid?
The IUPAC name of 5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-prop-1-enyl]benzenesulfonic acid (CID 58661566) is 5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-prop-1-enyl]benzenesulfonic acid.
What is the SMILES notation for 5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-prop-1-enyl]benzenesulfonic acid?
The canonical SMILES for 5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-prop-1-enyl]benzenesulfonic acid is C/C=C/c1ccc(Nc2nc(N)nc(N3CCOCC3)n2)cc1S(=O)(=O)O.
What is the InChIKey of 5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-prop-1-enyl]benzenesulfonic acid?
The InChIKey is YWFOYVXXVYBFLH-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H20N6O4S/c1-2-3-11-4-5-12(10-13(11)27(23,24)25)18-15-19-14(17)20-16(21-15)22-6-8-26-9-7-22/h2-5,10H,6-9H2,1H3,(H,23,24,25)(H3,17,18,19,20,21)/b3-2+.
What are the key properties of 5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-prop-1-enyl]benzenesulfonic acid?
5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-prop-1-enyl]benzenesulfonic acid has a molecular weight of 392.44 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-prop-1-enyl]benzenesulfonic acid is sourced from PubChem (CID 58661566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).