2-chloro-4-methylsulfonyl-N-(4-piperidin-1-yl-6-pyridin-2-yl-1,3,5-triazin-2-yl)benzamide

C21H21ClN6O3S — CID 70814429

IUPAC2-chloro-4-methylsulfonyl-N-(4-piperidin-1-yl-6-pyridin-2-yl-1,3,5-triazin-2-yl)benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)nc(N3CCCCC3)n2)c(Cl)c1
InChIInChI=1S/C21H21ClN6O3S/c1-32(30,31)14-8-9-15(16(22)13-14)19(29)26-20-24-18(17-7-3-4-10-23-17)25-21(27-20)28-11-5-2-6-12-28/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,24,25,26,27,29)
InChIKeyYXBXCKYMUDCSKA-UHFFFAOYSA-N
MW472.96 g/mol
LogP3.23
Rot. Bonds5

About 2-chloro-4-methylsulfonyl-N-(4-piperidin-1-yl-6-pyridin-2-yl-1,3,5-triazin-2-yl)benzamide

2-chloro-4-methylsulfonyl-N-(4-piperidin-1-yl-6-pyridin-2-yl-1,3,5-triazin-2-yl)benzamide (PubChem CID 70814429) has the molecular formula C21H21ClN6O3S and a molecular weight of 472.96 g/mol. Its IUPAC name is 2-chloro-4-methylsulfonyl-N-(4-piperidin-1-yl-6-pyridin-2-yl-1,3,5-triazin-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-4-methylsulfonyl-N-(4-piperidin-1-yl-6-pyridin-2-yl-1,3,5-triazin-2-yl)benzamide
PubChem CID70814429
Molecular FormulaC21H21ClN6O3S
Molecular Weight472.96 g/mol
Exact Mass472.11
IUPAC Name2-chloro-4-methylsulfonyl-N-(4-piperidin-1-yl-6-pyridin-2-yl-1,3,5-triazin-2-yl)benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)nc(N3CCCCC3)n2)c(Cl)c1
InChIInChI=1S/C21H21ClN6O3S/c1-32(30,31)14-8-9-15(16(22)13-14)19(29)26-20-24-18(17-7-3-4-10-23-17)25-21(27-20)28-11-5-2-6-12-28/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,24,25,26,27,29)
InChIKeyYXBXCKYMUDCSKA-UHFFFAOYSA-N
XLogP3.23
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.96
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylsulfonyl-N-(4-piperidin-1-yl-6-pyridin-2-yl-1,3,5-triazin-2-yl)benzamide?
The IUPAC name of 2-chloro-4-methylsulfonyl-N-(4-piperidin-1-yl-6-pyridin-2-yl-1,3,5-triazin-2-yl)benzamide (CID 70814429) is 2-chloro-4-methylsulfonyl-N-(4-piperidin-1-yl-6-pyridin-2-yl-1,3,5-triazin-2-yl)benzamide.
What is the SMILES notation for 2-chloro-4-methylsulfonyl-N-(4-piperidin-1-yl-6-pyridin-2-yl-1,3,5-triazin-2-yl)benzamide?
The canonical SMILES for 2-chloro-4-methylsulfonyl-N-(4-piperidin-1-yl-6-pyridin-2-yl-1,3,5-triazin-2-yl)benzamide is CS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)nc(N3CCCCC3)n2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methylsulfonyl-N-(4-piperidin-1-yl-6-pyridin-2-yl-1,3,5-triazin-2-yl)benzamide?
The InChIKey is YXBXCKYMUDCSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O3S/c1-32(30,31)14-8-9-15(16(22)13-14)19(29)26-20-24-18(17-7-3-4-10-23-17)25-21(27-20)28-11-5-2-6-12-28/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,24,25,26,27,29).
What are the key properties of 2-chloro-4-methylsulfonyl-N-(4-piperidin-1-yl-6-pyridin-2-yl-1,3,5-triazin-2-yl)benzamide?
2-chloro-4-methylsulfonyl-N-(4-piperidin-1-yl-6-pyridin-2-yl-1,3,5-triazin-2-yl)benzamide has a molecular weight of 472.96 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylsulfonyl-N-(4-piperidin-1-yl-6-pyridin-2-yl-1,3,5-triazin-2-yl)benzamide is sourced from PubChem (CID 70814429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).