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

C16H15ClN6O6S2 — CID 89226276

IUPAC2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)ccc1Nc1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(N)c2)n1
InChIInChI=1S/C16H15ClN6O6S2/c1-8-6-10(30(24,25)26)3-4-12(8)20-16-22-14(17)21-15(23-16)19-9-2-5-13(11(18)7-9)31(27,28)29/h2-7H,18H2,1H3,(H,24,25,26)(H,27,28,29)(H2,19,20,21,22,23)
InChIKeyXGEFJBKFQQOZND-UHFFFAOYSA-N
MW486.92 g/mol
LogP2.40
Rot. Bonds6

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

2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 89226276) has the molecular formula C16H15ClN6O6S2 and a molecular weight of 486.92 g/mol. Its IUPAC name is 2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
PubChem CID89226276
Molecular FormulaC16H15ClN6O6S2
Molecular Weight486.92 g/mol
Exact Mass486.02
IUPAC Name2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)ccc1Nc1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(N)c2)n1
InChIInChI=1S/C16H15ClN6O6S2/c1-8-6-10(30(24,25)26)3-4-12(8)20-16-22-14(17)21-15(23-16)19-9-2-5-13(11(18)7-9)31(27,28)29/h2-7H,18H2,1H3,(H,24,25,26)(H,27,28,29)(H2,19,20,21,22,23)
InChIKeyXGEFJBKFQQOZND-UHFFFAOYSA-N
XLogP2.40
TPSA197.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.92
LogP ≤ 52.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-methyl-4-sulfoanilino)-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-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 20645251
5-amino-3-[[5-[[4,6-bis(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 177460697
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-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 57111952
2-[[4-[4-[2-(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)hydrazinyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 20658965
4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 59346269
4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylbenzenesulfonic acid
CID 21343192
2-[[4-chloro-6-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 23532450
2-amino-4-[[4-[2-[1-[4-(3-amino-4-sulfoanilino)-6-chloro-1,3,5-triazin-2-yl]piperidin-4-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 165366231
2-[[4-chloro-6-[3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 136783296
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
sodium 2-amino-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
CID 23684092

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 89226276) is 2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is Cc1cc(S(=O)(=O)O)ccc1Nc1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(N)c2)n1.
What is the InChIKey of 2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The InChIKey is XGEFJBKFQQOZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O6S2/c1-8-6-10(30(24,25)26)3-4-12(8)20-16-22-14(17)21-15(23-16)19-9-2-5-13(11(18)7-9)31(27,28)29/h2-7H,18H2,1H3,(H,24,25,26)(H,27,28,29)(H2,19,20,21,22,23).
What are the key properties of 2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 486.92 g/mol, XLogP of 2.40, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 89226276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).