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

C18H17N5O3S2 — CID 70936555

IUPAC2-methyl-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide
SMILESCSc1nc(NC(=O)c2ccc(S(C)(=O)=O)cc2C)nc(-c2ccccn2)n1
InChIInChI=1S/C18H17N5O3S2/c1-11-10-12(28(3,25)26)7-8-13(11)16(24)22-17-20-15(21-18(23-17)27-2)14-6-4-5-9-19-14/h4-10H,1-3H3,(H,20,21,22,23,24)
InChIKeyLZWFWSPFEZYYSF-UHFFFAOYSA-N
MW415.50 g/mol
LogP2.62
Rot. Bonds5

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

2-methyl-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide (PubChem CID 70936555) has the molecular formula C18H17N5O3S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-methyl-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-methyl-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide
PubChem CID70936555
Molecular FormulaC18H17N5O3S2
Molecular Weight415.50 g/mol
Exact Mass415.08
IUPAC Name2-methyl-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide
SMILESCSc1nc(NC(=O)c2ccc(S(C)(=O)=O)cc2C)nc(-c2ccccn2)n1
InChIInChI=1S/C18H17N5O3S2/c1-11-10-12(28(3,25)26)7-8-13(11)16(24)22-17-20-15(21-18(23-17)27-2)14-6-4-5-9-19-14/h4-10H,1-3H3,(H,20,21,22,23,24)
InChIKeyLZWFWSPFEZYYSF-UHFFFAOYSA-N
XLogP2.62
TPSA114.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide?
The IUPAC name of 2-methyl-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide (CID 70936555) is 2-methyl-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide.
What is the SMILES notation for 2-methyl-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide?
The canonical SMILES for 2-methyl-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide is CSc1nc(NC(=O)c2ccc(S(C)(=O)=O)cc2C)nc(-c2ccccn2)n1.
What is the InChIKey of 2-methyl-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide?
The InChIKey is LZWFWSPFEZYYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S2/c1-11-10-12(28(3,25)26)7-8-13(11)16(24)22-17-20-15(21-18(23-17)27-2)14-6-4-5-9-19-14/h4-10H,1-3H3,(H,20,21,22,23,24).
What are the key properties of 2-methyl-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide?
2-methyl-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide has a molecular weight of 415.50 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzamide is sourced from PubChem (CID 70936555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).