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

C16H15ClN6O3S — CID 14767014

IUPAC2-amino-4-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCN(c1ccccc1)c1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(N)c2)n1
InChIInChI=1S/C16H15ClN6O3S/c1-23(11-5-3-2-4-6-11)16-21-14(17)20-15(22-16)19-10-7-8-13(12(18)9-10)27(24,25)26/h2-9H,18H2,1H3,(H,24,25,26)(H,19,20,21,22)
InChIKeyXAMWZAQMTPOXTM-UHFFFAOYSA-N
MW406.86 g/mol
LogP2.87
Rot. Bonds5

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

2-amino-4-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 14767014) has the molecular formula C16H15ClN6O3S and a molecular weight of 406.86 g/mol. Its IUPAC name is 2-amino-4-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
PubChem CID14767014
Molecular FormulaC16H15ClN6O3S
Molecular Weight406.86 g/mol
Exact Mass406.06
IUPAC Name2-amino-4-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCN(c1ccccc1)c1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(N)c2)n1
InChIInChI=1S/C16H15ClN6O3S/c1-23(11-5-3-2-4-6-11)16-21-14(17)20-15(22-16)19-10-7-8-13(12(18)9-10)27(24,25)26/h2-9H,18H2,1H3,(H,24,25,26)(H,19,20,21,22)
InChIKeyXAMWZAQMTPOXTM-UHFFFAOYSA-N
XLogP2.87
TPSA134.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 2-amino-4-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 14767014) is 2-amino-4-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-amino-4-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 2-amino-4-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is CN(c1ccccc1)c1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(N)c2)n1.
What is the InChIKey of 2-amino-4-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The InChIKey is XAMWZAQMTPOXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O3S/c1-23(11-5-3-2-4-6-11)16-21-14(17)20-15(22-16)19-10-7-8-13(12(18)9-10)27(24,25)26/h2-9H,18H2,1H3,(H,24,25,26)(H,19,20,21,22).
What are the key properties of 2-amino-4-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
2-amino-4-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 406.86 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 14767014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).