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

C16H14ClN5O3S — CID 59346269

IUPAC4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCc1cccc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)O)cc3)n2)c1
InChIInChI=1S/C16H14ClN5O3S/c1-10-3-2-4-12(9-10)19-16-21-14(17)20-15(22-16)18-11-5-7-13(8-6-11)26(23,24)25/h2-9H,1H3,(H,23,24,25)(H2,18,19,20,21,22)
InChIKeyNIXQVPIYJIUHNQ-UHFFFAOYSA-N
MW391.84 g/mol
LogP3.57
Rot. Bonds5

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

4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 59346269) has the molecular formula C16H14ClN5O3S and a molecular weight of 391.84 g/mol. Its IUPAC name is 4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
PubChem CID59346269
Molecular FormulaC16H14ClN5O3S
Molecular Weight391.84 g/mol
Exact Mass391.05
IUPAC Name4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCc1cccc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)O)cc3)n2)c1
InChIInChI=1S/C16H14ClN5O3S/c1-10-3-2-4-12(9-10)19-16-21-14(17)20-15(22-16)18-11-5-7-13(8-6-11)26(23,24)25/h2-9H,1H3,(H,23,24,25)(H2,18,19,20,21,22)
InChIKeyNIXQVPIYJIUHNQ-UHFFFAOYSA-N
XLogP3.57
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.84
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,6-dichloro-N-(3-methylphenyl)-1,3,5-triazin-2-amine
CID 768151
4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 155077928
4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylbenzenesulfonic acid
CID 21343192
5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441579
2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 89226276
4-[[4-chloro-6-[4-[2-(trioxidanylsulfanyl)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
CID 59858630
4-N-(4-chlorophenyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 71095075
sodium 4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-olate
CID 101326523
4-[[2,6-bis(4-sulfoanilino)pyrimidin-4-yl]amino]benzenesulfonic acid
CID 143050820
2-amino-4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 20645251
3,5-bis[(4-anilino-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
CID 21351802
3-[[4-chloro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 147109405

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 59346269) is 4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is Cc1cccc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)O)cc3)n2)c1.
What is the InChIKey of 4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The InChIKey is NIXQVPIYJIUHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3S/c1-10-3-2-4-12(9-10)19-16-21-14(17)20-15(22-16)18-11-5-7-13(8-6-11)26(23,24)25/h2-9H,1H3,(H,23,24,25)(H2,18,19,20,21,22).
What are the key properties of 4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 391.84 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 59346269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).