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

C11H12ClN5O3S — CID 23532452

IUPAC2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-5-(methylamino)benzenesulfonic acid
SMILESCNc1ccc(Nc2nc(C)nc(Cl)n2)c(S(=O)(=O)O)c1
InChIInChI=1S/C11H12ClN5O3S/c1-6-14-10(12)17-11(15-6)16-8-4-3-7(13-2)5-9(8)21(18,19)20/h3-5,13H,1-2H3,(H,18,19,20)(H,14,15,16,17)
InChIKeyXROJORBOXRRFGR-UHFFFAOYSA-N
MW329.77 g/mol
LogP1.87
Rot. Bonds4

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

2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-5-(methylamino)benzenesulfonic acid (PubChem CID 23532452) has the molecular formula C11H12ClN5O3S and a molecular weight of 329.77 g/mol. Its IUPAC name is 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-5-(methylamino)benzenesulfonic acid.

Molecular Properties

Compound Name2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-5-(methylamino)benzenesulfonic acid
PubChem CID23532452
Molecular FormulaC11H12ClN5O3S
Molecular Weight329.77 g/mol
Exact Mass329.03
IUPAC Name2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-5-(methylamino)benzenesulfonic acid
SMILESCNc1ccc(Nc2nc(C)nc(Cl)n2)c(S(=O)(=O)O)c1
InChIInChI=1S/C11H12ClN5O3S/c1-6-14-10(12)17-11(15-6)16-8-4-3-7(13-2)5-9(8)21(18,19)20/h3-5,13H,1-2H3,(H,18,19,20)(H,14,15,16,17)
InChIKeyXROJORBOXRRFGR-UHFFFAOYSA-N
XLogP1.87
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-5-(methylamino)benzenesulfonic acid?
The IUPAC name of 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-5-(methylamino)benzenesulfonic acid (CID 23532452) is 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-5-(methylamino)benzenesulfonic acid.
What is the SMILES notation for 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-5-(methylamino)benzenesulfonic acid?
The canonical SMILES for 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-5-(methylamino)benzenesulfonic acid is CNc1ccc(Nc2nc(C)nc(Cl)n2)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-5-(methylamino)benzenesulfonic acid?
The InChIKey is XROJORBOXRRFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O3S/c1-6-14-10(12)17-11(15-6)16-8-4-3-7(13-2)5-9(8)21(18,19)20/h3-5,13H,1-2H3,(H,18,19,20)(H,14,15,16,17).
What are the key properties of 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-5-(methylamino)benzenesulfonic acid?
2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-5-(methylamino)benzenesulfonic acid has a molecular weight of 329.77 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-5-(methylamino)benzenesulfonic acid is sourced from PubChem (CID 23532452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).