N-[4-(benzylamino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-2-chloro-4-methylsulfonylbenzamide

C23H19ClN6O3S — CID 70814577

IUPACN-[4-(benzylamino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-2-chloro-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2nc(NCc3ccccc3)nc(-c3ccccn3)n2)c(Cl)c1
InChIInChI=1S/C23H19ClN6O3S/c1-34(32,33)16-10-11-17(18(24)13-16)21(31)29-23-28-20(19-9-5-6-12-25-19)27-22(30-23)26-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H2,26,27,28,29,30,31)
InChIKeyHNGGQDHOALRLAE-UHFFFAOYSA-N
MW494.96 g/mol
LogP3.85
Rot. Bonds7

About N-[4-(benzylamino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-2-chloro-4-methylsulfonylbenzamide

N-[4-(benzylamino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-2-chloro-4-methylsulfonylbenzamide (PubChem CID 70814577) has the molecular formula C23H19ClN6O3S and a molecular weight of 494.96 g/mol. Its IUPAC name is N-[4-(benzylamino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-2-chloro-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(benzylamino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-2-chloro-4-methylsulfonylbenzamide
PubChem CID70814577
Molecular FormulaC23H19ClN6O3S
Molecular Weight494.96 g/mol
Exact Mass494.09
IUPAC NameN-[4-(benzylamino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-2-chloro-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2nc(NCc3ccccc3)nc(-c3ccccn3)n2)c(Cl)c1
InChIInChI=1S/C23H19ClN6O3S/c1-34(32,33)16-10-11-17(18(24)13-16)21(31)29-23-28-20(19-9-5-6-12-25-19)27-22(30-23)26-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H2,26,27,28,29,30,31)
InChIKeyHNGGQDHOALRLAE-UHFFFAOYSA-N
XLogP3.85
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-2-chloro-4-methylsulfonylbenzamide?
The IUPAC name of N-[4-(benzylamino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-2-chloro-4-methylsulfonylbenzamide (CID 70814577) is N-[4-(benzylamino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-2-chloro-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[4-(benzylamino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-2-chloro-4-methylsulfonylbenzamide?
The canonical SMILES for N-[4-(benzylamino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-2-chloro-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)Nc2nc(NCc3ccccc3)nc(-c3ccccn3)n2)c(Cl)c1.
What is the InChIKey of N-[4-(benzylamino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-2-chloro-4-methylsulfonylbenzamide?
The InChIKey is HNGGQDHOALRLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O3S/c1-34(32,33)16-10-11-17(18(24)13-16)21(31)29-23-28-20(19-9-5-6-12-25-19)27-22(30-23)26-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H2,26,27,28,29,30,31).
What are the key properties of N-[4-(benzylamino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-2-chloro-4-methylsulfonylbenzamide?
N-[4-(benzylamino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-2-chloro-4-methylsulfonylbenzamide has a molecular weight of 494.96 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylamino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-2-chloro-4-methylsulfonylbenzamide is sourced from PubChem (CID 70814577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).