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

C26H24N10O3S — CID 21351802

IUPAC3,5-bis[(4-anilino-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
SMILESCc1nc(Nc2ccccc2)nc(Nc2cc(Nc3nc(C)nc(Nc4ccccc4)n3)cc(S(=O)(=O)O)c2)n1
InChIInChI=1S/C26H24N10O3S/c1-16-27-23(31-18-9-5-3-6-10-18)35-25(29-16)33-20-13-21(15-22(14-20)40(37,38)39)34-26-30-17(2)28-24(36-26)32-19-11-7-4-8-12-19/h3-15H,1-2H3,(H,37,38,39)(H2,27,29,31,33,35)(H2,28,30,32,34,36)
InChIKeyCJRPZLCMBZVWAH-UHFFFAOYSA-N
MW556.61 g/mol
LogP4.89
Rot. Bonds9

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

3,5-bis[(4-anilino-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid (PubChem CID 21351802) has the molecular formula C26H24N10O3S and a molecular weight of 556.61 g/mol. Its IUPAC name is 3,5-bis[(4-anilino-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name3,5-bis[(4-anilino-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
PubChem CID21351802
Molecular FormulaC26H24N10O3S
Molecular Weight556.61 g/mol
Exact Mass556.18
IUPAC Name3,5-bis[(4-anilino-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
SMILESCc1nc(Nc2ccccc2)nc(Nc2cc(Nc3nc(C)nc(Nc4ccccc4)n3)cc(S(=O)(=O)O)c2)n1
InChIInChI=1S/C26H24N10O3S/c1-16-27-23(31-18-9-5-3-6-10-18)35-25(29-16)33-20-13-21(15-22(14-20)40(37,38)39)34-26-30-17(2)28-24(36-26)32-19-11-7-4-8-12-19/h3-15H,1-2H3,(H,37,38,39)(H2,27,29,31,33,35)(H2,28,30,32,34,36)
InChIKeyCJRPZLCMBZVWAH-UHFFFAOYSA-N
XLogP4.89
TPSA179.83 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 54.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 59346269
6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid
CID 58716243
3-[[4-anilino-6-[2-[4-[[(4,6-dianilino-1,3,5-triazin-2-yl)amino]methyl]phenyl]ethyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 165072745
bis(4-chloro-6-methyl-N-phenyl-1,3,5-triazin-2-amine);ethane
CID 159104924
4-[[2,6-bis(4-sulfoanilino)pyrimidin-4-yl]amino]benzenesulfonic acid
CID 143050820
sodium 4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-olate
CID 101326523
2-anilino-4,6-dimethylpyrimidin-5-ol
CID 45097442
CID 172854912
CID 172854912
4-[(4,6-difluoropyrimidin-2-yl)amino]benzenesulfonic acid
CID 91807841
3-[[4-methyl-6-[3-(methylamino)anilino]-1,3,5-triazin-2-yl]amino]phenol
CID 123576120
3-[[4,6-bis(4-methylsulfonylbutyl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 157285281
2-N-[2-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-1,2-diphenylethenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 141338844

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(4-anilino-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?
The IUPAC name of 3,5-bis[(4-anilino-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid (CID 21351802) is 3,5-bis[(4-anilino-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid.
What is the SMILES notation for 3,5-bis[(4-anilino-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?
The canonical SMILES for 3,5-bis[(4-anilino-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid is Cc1nc(Nc2ccccc2)nc(Nc2cc(Nc3nc(C)nc(Nc4ccccc4)n3)cc(S(=O)(=O)O)c2)n1.
What is the InChIKey of 3,5-bis[(4-anilino-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?
The InChIKey is CJRPZLCMBZVWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N10O3S/c1-16-27-23(31-18-9-5-3-6-10-18)35-25(29-16)33-20-13-21(15-22(14-20)40(37,38)39)34-26-30-17(2)28-24(36-26)32-19-11-7-4-8-12-19/h3-15H,1-2H3,(H,37,38,39)(H2,27,29,31,33,35)(H2,28,30,32,34,36).
What are the key properties of 3,5-bis[(4-anilino-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?
3,5-bis[(4-anilino-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid has a molecular weight of 556.61 g/mol, XLogP of 4.89, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(4-anilino-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid is sourced from PubChem (CID 21351802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).