N-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(2-phenoxyethyl)benzenesulfonamide

C21H20ClN5O3S — CID 50751978

IUPACN-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(2-phenoxyethyl)benzenesulfonamide
SMILESCc1nc2nc(N(CCOc3ccccc3)S(=O)(=O)c3ccccc3)nn2c(C)c1Cl
InChIInChI=1S/C21H20ClN5O3S/c1-15-19(22)16(2)27-20(23-15)24-21(25-27)26(13-14-30-17-9-5-3-6-10-17)31(28,29)18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3
InChIKeyJRDFKLPDCVWUOC-UHFFFAOYSA-N
MW457.94 g/mol
LogP3.67
Rot. Bonds7

About N-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(2-phenoxyethyl)benzenesulfonamide

N-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(2-phenoxyethyl)benzenesulfonamide (PubChem CID 50751978) has the molecular formula C21H20ClN5O3S and a molecular weight of 457.94 g/mol. Its IUPAC name is N-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(2-phenoxyethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(2-phenoxyethyl)benzenesulfonamide
PubChem CID50751978
Molecular FormulaC21H20ClN5O3S
Molecular Weight457.94 g/mol
Exact Mass457.10
IUPAC NameN-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(2-phenoxyethyl)benzenesulfonamide
SMILESCc1nc2nc(N(CCOc3ccccc3)S(=O)(=O)c3ccccc3)nn2c(C)c1Cl
InChIInChI=1S/C21H20ClN5O3S/c1-15-19(22)16(2)27-20(23-15)24-21(25-27)26(13-14-30-17-9-5-3-6-10-17)31(28,29)18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3
InChIKeyJRDFKLPDCVWUOC-UHFFFAOYSA-N
XLogP3.67
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(2-phenoxyethyl)benzenesulfonamide?
The IUPAC name of N-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(2-phenoxyethyl)benzenesulfonamide (CID 50751978) is N-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(2-phenoxyethyl)benzenesulfonamide.
What is the SMILES notation for N-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(2-phenoxyethyl)benzenesulfonamide?
The canonical SMILES for N-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(2-phenoxyethyl)benzenesulfonamide is Cc1nc2nc(N(CCOc3ccccc3)S(=O)(=O)c3ccccc3)nn2c(C)c1Cl.
What is the InChIKey of N-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(2-phenoxyethyl)benzenesulfonamide?
The InChIKey is JRDFKLPDCVWUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S/c1-15-19(22)16(2)27-20(23-15)24-21(25-27)26(13-14-30-17-9-5-3-6-10-17)31(28,29)18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3.
What are the key properties of N-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(2-phenoxyethyl)benzenesulfonamide?
N-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(2-phenoxyethyl)benzenesulfonamide has a molecular weight of 457.94 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(2-phenoxyethyl)benzenesulfonamide is sourced from PubChem (CID 50751978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).