1-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)butane-1-sulfonic acid

C13H14Cl2N4O4S — CID 169102982

IUPAC1-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)butane-1-sulfonic acid
SMILESCCCC(N(c1ccc(O)cc1)c1nc(Cl)nc(Cl)n1)S(=O)(=O)O
InChIInChI=1S/C13H14Cl2N4O4S/c1-2-3-10(24(21,22)23)19(8-4-6-9(20)7-5-8)13-17-11(14)16-12(15)18-13/h4-7,10,20H,2-3H2,1H3,(H,21,22,23)
InChIKeyBVXVZLFHGRJSHO-UHFFFAOYSA-N
MW393.25 g/mol
LogP3.04
Rot. Bonds6

About 1-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)butane-1-sulfonic acid

1-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)butane-1-sulfonic acid (PubChem CID 169102982) has the molecular formula C13H14Cl2N4O4S and a molecular weight of 393.25 g/mol. Its IUPAC name is 1-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)butane-1-sulfonic acid.

Molecular Properties

Compound Name1-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)butane-1-sulfonic acid
PubChem CID169102982
Molecular FormulaC13H14Cl2N4O4S
Molecular Weight393.25 g/mol
Exact Mass392.01
IUPAC Name1-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)butane-1-sulfonic acid
SMILESCCCC(N(c1ccc(O)cc1)c1nc(Cl)nc(Cl)n1)S(=O)(=O)O
InChIInChI=1S/C13H14Cl2N4O4S/c1-2-3-10(24(21,22)23)19(8-4-6-9(20)7-5-8)13-17-11(14)16-12(15)18-13/h4-7,10,20H,2-3H2,1H3,(H,21,22,23)
InChIKeyBVXVZLFHGRJSHO-UHFFFAOYSA-N
XLogP3.04
TPSA116.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)butane-1-sulfonic acid?
The IUPAC name of 1-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)butane-1-sulfonic acid (CID 169102982) is 1-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)butane-1-sulfonic acid.
What is the SMILES notation for 1-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)butane-1-sulfonic acid?
The canonical SMILES for 1-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)butane-1-sulfonic acid is CCCC(N(c1ccc(O)cc1)c1nc(Cl)nc(Cl)n1)S(=O)(=O)O.
What is the InChIKey of 1-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)butane-1-sulfonic acid?
The InChIKey is BVXVZLFHGRJSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4O4S/c1-2-3-10(24(21,22)23)19(8-4-6-9(20)7-5-8)13-17-11(14)16-12(15)18-13/h4-7,10,20H,2-3H2,1H3,(H,21,22,23).
What are the key properties of 1-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)butane-1-sulfonic acid?
1-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)butane-1-sulfonic acid has a molecular weight of 393.25 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)butane-1-sulfonic acid is sourced from PubChem (CID 169102982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).