sodium 2-amino-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate

C9H8ClN6NaO3S — CID 23684092

IUPACsodium 2-amino-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
SMILESNc1nc(Cl)nc(Nc2ccc(S(=O)(=O)[O-])c(N)c2)n1.[Na+]
InChIInChI=1S/C9H9ClN6O3S.Na/c10-7-14-8(12)16-9(15-7)13-4-1-2-6(5(11)3-4)20(17,18)19;/h1-3H,11H2,(H,17,18,19)(H3,12,13,14,15,16);/q;+1/p-1
InChIKeyQEIJXPHVNOHVHX-UHFFFAOYSA-M
MW338.71 g/mol
LogP-2.66
Rot. Bonds3

About sodium 2-amino-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate

sodium 2-amino-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate (PubChem CID 23684092) has the molecular formula C9H8ClN6NaO3S and a molecular weight of 338.71 g/mol. Its IUPAC name is sodium 2-amino-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate.

Molecular Properties

Compound Namesodium 2-amino-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
PubChem CID23684092
Molecular FormulaC9H8ClN6NaO3S
Molecular Weight338.71 g/mol
Exact Mass338.00
IUPAC Namesodium 2-amino-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
SMILESNc1nc(Cl)nc(Nc2ccc(S(=O)(=O)[O-])c(N)c2)n1.[Na+]
InChIInChI=1S/C9H9ClN6O3S.Na/c10-7-14-8(12)16-9(15-7)13-4-1-2-6(5(11)3-4)20(17,18)19;/h1-3H,11H2,(H,17,18,19)(H3,12,13,14,15,16);/q;+1/p-1
InChIKeyQEIJXPHVNOHVHX-UHFFFAOYSA-M
XLogP-2.66
TPSA159.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.71
LogP ≤ 5-2.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

disodium;5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 15375405
trisodium;2,4-bis[[4-chloro-6-(2-methyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate
CID 132576675
2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 89226276
tetrasodium;4-amino-3-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonate
CID 57354672
2-amino-4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 20645251
6-chloro-2-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 80762147
disodium;2-[2-(4-acetamido-2-sulfonatophenyl)ethenyl]-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
CID 159105671
disodium;5-[(4-chloro-6-ethyl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-chloro-6-ethyl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 100935828
sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate
CID 56845130
4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzonitrile
CID 80760660
2-amino-4-[(2-diazonio-5,6-difluoropyrimidin-4-yl)amino]benzenesulfonate
CID 172786915
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(methylsulfamoyl)benzenesulfonic acid
CID 89318529

Frequently Asked Questions

What is the IUPAC name of sodium 2-amino-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?
The IUPAC name of sodium 2-amino-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate (CID 23684092) is sodium 2-amino-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate.
What is the SMILES notation for sodium 2-amino-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?
The canonical SMILES for sodium 2-amino-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate is Nc1nc(Cl)nc(Nc2ccc(S(=O)(=O)[O-])c(N)c2)n1.[Na+].
What is the InChIKey of sodium 2-amino-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?
The InChIKey is QEIJXPHVNOHVHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9ClN6O3S.Na/c10-7-14-8(12)16-9(15-7)13-4-1-2-6(5(11)3-4)20(17,18)19;/h1-3H,11H2,(H,17,18,19)(H3,12,13,14,15,16);/q;+1/p-1.
What are the key properties of sodium 2-amino-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?
sodium 2-amino-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate has a molecular weight of 338.71 g/mol, XLogP of -2.66, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-amino-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate is sourced from PubChem (CID 23684092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).