2-amino-N-(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide

C17H16N6O3S — CID 88993307

IUPAC2-amino-N-(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide
SMILESCc1nc(NC(=O)c2ccc(S(C)(=O)=O)cc2N)nc(-c2ccccn2)n1
InChIInChI=1S/C17H16N6O3S/c1-10-20-15(14-5-3-4-8-19-14)22-17(21-10)23-16(24)12-7-6-11(9-13(12)18)27(2,25)26/h3-9H,18H2,1-2H3,(H,20,21,22,23,24)
InChIKeyFQLRDRXDFQLICE-UHFFFAOYSA-N
MW384.42 g/mol
LogP1.48
Rot. Bonds4

About 2-amino-N-(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide

2-amino-N-(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide (PubChem CID 88993307) has the molecular formula C17H16N6O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is 2-amino-N-(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-amino-N-(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide
PubChem CID88993307
Molecular FormulaC17H16N6O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC Name2-amino-N-(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide
SMILESCc1nc(NC(=O)c2ccc(S(C)(=O)=O)cc2N)nc(-c2ccccn2)n1
InChIInChI=1S/C17H16N6O3S/c1-10-20-15(14-5-3-4-8-19-14)22-17(21-10)23-16(24)12-7-6-11(9-13(12)18)27(2,25)26/h3-9H,18H2,1-2H3,(H,20,21,22,23,24)
InChIKeyFQLRDRXDFQLICE-UHFFFAOYSA-N
XLogP1.48
TPSA140.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide?
The IUPAC name of 2-amino-N-(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide (CID 88993307) is 2-amino-N-(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide.
What is the SMILES notation for 2-amino-N-(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide?
The canonical SMILES for 2-amino-N-(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide is Cc1nc(NC(=O)c2ccc(S(C)(=O)=O)cc2N)nc(-c2ccccn2)n1.
What is the InChIKey of 2-amino-N-(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide?
The InChIKey is FQLRDRXDFQLICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S/c1-10-20-15(14-5-3-4-8-19-14)22-17(21-10)23-16(24)12-7-6-11(9-13(12)18)27(2,25)26/h3-9H,18H2,1-2H3,(H,20,21,22,23,24).
What are the key properties of 2-amino-N-(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide?
2-amino-N-(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide has a molecular weight of 384.42 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide is sourced from PubChem (CID 88993307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).