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

C11H11Cl2N5O3S — CID 20649635

IUPAC2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)-ethylamino]benzenesulfonic acid
SMILESCCN(c1ccc(S(=O)(=O)O)c(N)c1)c1nc(Cl)nc(Cl)n1
InChIInChI=1S/C11H11Cl2N5O3S/c1-2-18(11-16-9(12)15-10(13)17-11)6-3-4-8(7(14)5-6)22(19,20)21/h3-5H,2,14H2,1H3,(H,19,20,21)
InChIKeyRRAHDZSLVOMAIR-UHFFFAOYSA-N
MW364.21 g/mol
LogP2.17
Rot. Bonds4

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

2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)-ethylamino]benzenesulfonic acid (PubChem CID 20649635) has the molecular formula C11H11Cl2N5O3S and a molecular weight of 364.21 g/mol. Its IUPAC name is 2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)-ethylamino]benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)-ethylamino]benzenesulfonic acid
PubChem CID20649635
Molecular FormulaC11H11Cl2N5O3S
Molecular Weight364.21 g/mol
Exact Mass363.00
IUPAC Name2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)-ethylamino]benzenesulfonic acid
SMILESCCN(c1ccc(S(=O)(=O)O)c(N)c1)c1nc(Cl)nc(Cl)n1
InChIInChI=1S/C11H11Cl2N5O3S/c1-2-18(11-16-9(12)15-10(13)17-11)6-3-4-8(7(14)5-6)22(19,20)21/h3-5H,2,14H2,1H3,(H,19,20,21)
InChIKeyRRAHDZSLVOMAIR-UHFFFAOYSA-N
XLogP2.17
TPSA122.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.21
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)-ethylamino]benzenesulfonic acid?
The IUPAC name of 2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)-ethylamino]benzenesulfonic acid (CID 20649635) is 2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)-ethylamino]benzenesulfonic acid.
What is the SMILES notation for 2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)-ethylamino]benzenesulfonic acid?
The canonical SMILES for 2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)-ethylamino]benzenesulfonic acid is CCN(c1ccc(S(=O)(=O)O)c(N)c1)c1nc(Cl)nc(Cl)n1.
What is the InChIKey of 2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)-ethylamino]benzenesulfonic acid?
The InChIKey is RRAHDZSLVOMAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N5O3S/c1-2-18(11-16-9(12)15-10(13)17-11)6-3-4-8(7(14)5-6)22(19,20)21/h3-5H,2,14H2,1H3,(H,19,20,21).
What are the key properties of 2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)-ethylamino]benzenesulfonic acid?
2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)-ethylamino]benzenesulfonic acid has a molecular weight of 364.21 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)-ethylamino]benzenesulfonic acid is sourced from PubChem (CID 20649635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).