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

C16H15ClN6O3S — CID 20645251

IUPAC2-amino-4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCc1ccccc1Nc1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(N)c2)n1
InChIInChI=1S/C16H15ClN6O3S/c1-9-4-2-3-5-12(9)20-16-22-14(17)21-15(23-16)19-10-6-7-13(11(18)8-10)27(24,25)26/h2-8H,18H2,1H3,(H,24,25,26)(H2,19,20,21,22,23)
InChIKeyUOEFJZXWYAAPOT-UHFFFAOYSA-N
MW406.86 g/mol
LogP3.15
Rot. Bonds5

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

2-amino-4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 20645251) has the molecular formula C16H15ClN6O3S and a molecular weight of 406.86 g/mol. Its IUPAC name is 2-amino-4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
PubChem CID20645251
Molecular FormulaC16H15ClN6O3S
Molecular Weight406.86 g/mol
Exact Mass406.06
IUPAC Name2-amino-4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCc1ccccc1Nc1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(N)c2)n1
InChIInChI=1S/C16H15ClN6O3S/c1-9-4-2-3-5-12(9)20-16-22-14(17)21-15(23-16)19-10-6-7-13(11(18)8-10)27(24,25)26/h2-8H,18H2,1H3,(H,24,25,26)(H2,19,20,21,22,23)
InChIKeyUOEFJZXWYAAPOT-UHFFFAOYSA-N
XLogP3.15
TPSA143.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 89226276
disodium;bis(5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid);hydron
CID 173062773
disodium;5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 87353089
4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylbenzenesulfonic acid
CID 21343192
2-amino-4-(2-methylanilino)benzenesulfonamide
CID 79466882
(6E)-4-amino-3-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonic acid
CID 11970681
2-[(4-amino-9,10-dioxoanthracen-1-yl)amino]-5-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 123823277
4-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
CID 59858293
6-chloro-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 616630
4-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
CID 54258240
5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137095405
4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 59346269

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 2-amino-4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 20645251) is 2-amino-4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-amino-4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 2-amino-4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is Cc1ccccc1Nc1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(N)c2)n1.
What is the InChIKey of 2-amino-4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The InChIKey is UOEFJZXWYAAPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O3S/c1-9-4-2-3-5-12(9)20-16-22-14(17)21-15(23-16)19-10-6-7-13(11(18)8-10)27(24,25)26/h2-8H,18H2,1H3,(H,24,25,26)(H2,19,20,21,22,23).
What are the key properties of 2-amino-4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
2-amino-4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 406.86 g/mol, XLogP of 3.15, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 20645251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).