2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(ethylamino)benzenesulfonic acid

C11H13ClN6O3S — CID 20658966

IUPAC2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(ethylamino)benzenesulfonic acid
SMILESCCNc1ccc(S(=O)(=O)O)c(Nc2nc(N)nc(Cl)n2)c1
InChIInChI=1S/C11H13ClN6O3S/c1-2-14-6-3-4-8(22(19,20)21)7(5-6)15-11-17-9(12)16-10(13)18-11/h3-5,14H,2H2,1H3,(H,19,20,21)(H3,13,15,16,17,18)
InChIKeyQUFNNARIOIZOKF-UHFFFAOYSA-N
MW344.78 g/mol
LogP1.53
Rot. Bonds5

About 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(ethylamino)benzenesulfonic acid

2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(ethylamino)benzenesulfonic acid (PubChem CID 20658966) has the molecular formula C11H13ClN6O3S and a molecular weight of 344.78 g/mol. Its IUPAC name is 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(ethylamino)benzenesulfonic acid.

Molecular Properties

Compound Name2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(ethylamino)benzenesulfonic acid
PubChem CID20658966
Molecular FormulaC11H13ClN6O3S
Molecular Weight344.78 g/mol
Exact Mass344.05
IUPAC Name2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(ethylamino)benzenesulfonic acid
SMILESCCNc1ccc(S(=O)(=O)O)c(Nc2nc(N)nc(Cl)n2)c1
InChIInChI=1S/C11H13ClN6O3S/c1-2-14-6-3-4-8(22(19,20)21)7(5-6)15-11-17-9(12)16-10(13)18-11/h3-5,14H,2H2,1H3,(H,19,20,21)(H3,13,15,16,17,18)
InChIKeyQUFNNARIOIZOKF-UHFFFAOYSA-N
XLogP1.53
TPSA143.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(ethylamino)benzenesulfonic acid?
The IUPAC name of 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(ethylamino)benzenesulfonic acid (CID 20658966) is 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(ethylamino)benzenesulfonic acid.
What is the SMILES notation for 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(ethylamino)benzenesulfonic acid?
The canonical SMILES for 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(ethylamino)benzenesulfonic acid is CCNc1ccc(S(=O)(=O)O)c(Nc2nc(N)nc(Cl)n2)c1.
What is the InChIKey of 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(ethylamino)benzenesulfonic acid?
The InChIKey is QUFNNARIOIZOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN6O3S/c1-2-14-6-3-4-8(22(19,20)21)7(5-6)15-11-17-9(12)16-10(13)18-11/h3-5,14H,2H2,1H3,(H,19,20,21)(H3,13,15,16,17,18).
What are the key properties of 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(ethylamino)benzenesulfonic acid?
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(ethylamino)benzenesulfonic acid has a molecular weight of 344.78 g/mol, XLogP of 1.53, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(ethylamino)benzenesulfonic acid is sourced from PubChem (CID 20658966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).