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

C11H11ClN4O3S — CID 21343192

IUPAC4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylbenzenesulfonic acid
SMILESCc1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(C)c2)n1
InChIInChI=1S/C11H11ClN4O3S/c1-6-5-8(3-4-9(6)20(17,18)19)15-11-14-7(2)13-10(12)16-11/h3-5H,1-2H3,(H,17,18,19)(H,13,14,15,16)
InChIKeyMFYOAMKGDOUXCL-UHFFFAOYSA-N
MW314.75 g/mol
LogP2.13
Rot. Bonds3

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

4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylbenzenesulfonic acid (PubChem CID 21343192) has the molecular formula C11H11ClN4O3S and a molecular weight of 314.75 g/mol. Its IUPAC name is 4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylbenzenesulfonic acid
PubChem CID21343192
Molecular FormulaC11H11ClN4O3S
Molecular Weight314.75 g/mol
Exact Mass314.02
IUPAC Name4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylbenzenesulfonic acid
SMILESCc1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(C)c2)n1
InChIInChI=1S/C11H11ClN4O3S/c1-6-5-8(3-4-9(6)20(17,18)19)15-11-14-7(2)13-10(12)16-11/h3-5H,1-2H3,(H,17,18,19)(H,13,14,15,16)
InChIKeyMFYOAMKGDOUXCL-UHFFFAOYSA-N
XLogP2.13
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(2-acetamidoethylamino)-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
CID 59105497
2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-5-(methylamino)benzenesulfonic acid
CID 23532452
4-[[4-chloro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
CID 20705358
4-[[4-chloro-6-[4-[2-(trioxidanylsulfanyl)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
CID 59858630
4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 59346269
2-amino-4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 20645251
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
2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 89226276
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
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[1-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 100918856
4-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
CID 59858293
1-amino-4-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 88944976

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylbenzenesulfonic acid?
The IUPAC name of 4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylbenzenesulfonic acid (CID 21343192) is 4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylbenzenesulfonic acid?
The canonical SMILES for 4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylbenzenesulfonic acid is Cc1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(C)c2)n1.
What is the InChIKey of 4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylbenzenesulfonic acid?
The InChIKey is MFYOAMKGDOUXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O3S/c1-6-5-8(3-4-9(6)20(17,18)19)15-11-14-7(2)13-10(12)16-11/h3-5H,1-2H3,(H,17,18,19)(H,13,14,15,16).
What are the key properties of 4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylbenzenesulfonic acid?
4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylbenzenesulfonic acid has a molecular weight of 314.75 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylbenzenesulfonic acid is sourced from PubChem (CID 21343192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).