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

C9H7ClN5O3S- — CID 56927815

IUPAC3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
SMILESNc1nc(Cl)nc(Nc2cccc(S(=O)(=O)[O-])c2)n1
InChIInChI=1S/C9H8ClN5O3S/c10-7-13-8(11)15-9(14-7)12-5-2-1-3-6(4-5)19(16,17)18/h1-4H,(H,16,17,18)(H3,11,12,13,14,15)/p-1
InChIKeyINKDIXXCRXOUGO-UHFFFAOYSA-M
MW300.71 g/mol
LogP0.75
Rot. Bonds3

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

3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate (PubChem CID 56927815) has the molecular formula C9H7ClN5O3S- and a molecular weight of 300.71 g/mol. Its IUPAC name is 3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate.

Molecular Properties

Compound Name3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
PubChem CID56927815
Molecular FormulaC9H7ClN5O3S-
Molecular Weight300.71 g/mol
Exact Mass300.00
IUPAC Name3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
SMILESNc1nc(Cl)nc(Nc2cccc(S(=O)(=O)[O-])c2)n1
InChIInChI=1S/C9H8ClN5O3S/c10-7-13-8(11)15-9(14-7)12-5-2-1-3-6(4-5)19(16,17)18/h1-4H,(H,16,17,18)(H3,11,12,13,14,15)/p-1
InChIKeyINKDIXXCRXOUGO-UHFFFAOYSA-M
XLogP0.75
TPSA133.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 50.75
H-Bond Donors ≤ 52
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 3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?
The IUPAC name of 3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate (CID 56927815) is 3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate.
What is the SMILES notation for 3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?
The canonical SMILES for 3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate is Nc1nc(Cl)nc(Nc2cccc(S(=O)(=O)[O-])c2)n1.
What is the InChIKey of 3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?
The InChIKey is INKDIXXCRXOUGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8ClN5O3S/c10-7-13-8(11)15-9(14-7)12-5-2-1-3-6(4-5)19(16,17)18/h1-4H,(H,16,17,18)(H3,11,12,13,14,15)/p-1.
What are the key properties of 3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?
3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate has a molecular weight of 300.71 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate is sourced from PubChem (CID 56927815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).