N-[5-(5-chloro-3-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-2-(2-cyano-4-fluorophenyl)ethanesulfonamide

C24H20ClFN6O4S — CID 122702242

IUPACN-[5-(5-chloro-3-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-2-(2-cyano-4-fluorophenyl)ethanesulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)CCc2ccc(F)cc2C#N)nnc1-c1cncc(Cl)c1
InChIInChI=1S/C24H20ClFN6O4S/c1-35-20-4-3-5-21(36-2)22(20)32-23(17-10-18(25)14-28-13-17)29-30-24(32)31-37(33,34)9-8-15-6-7-19(26)11-16(15)12-27/h3-7,10-11,13-14H,8-9H2,1-2H3,(H,30,31)
InChIKeyVSOFHOLCAWSHQY-UHFFFAOYSA-N
MW542.98 g/mol
LogP4.00
Rot. Bonds9

About N-[5-(5-chloro-3-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-2-(2-cyano-4-fluorophenyl)ethanesulfonamide

N-[5-(5-chloro-3-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-2-(2-cyano-4-fluorophenyl)ethanesulfonamide (PubChem CID 122702242) has the molecular formula C24H20ClFN6O4S and a molecular weight of 542.98 g/mol. Its IUPAC name is N-[5-(5-chloro-3-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-2-(2-cyano-4-fluorophenyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[5-(5-chloro-3-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-2-(2-cyano-4-fluorophenyl)ethanesulfonamide
PubChem CID122702242
Molecular FormulaC24H20ClFN6O4S
Molecular Weight542.98 g/mol
Exact Mass542.09
IUPAC NameN-[5-(5-chloro-3-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-2-(2-cyano-4-fluorophenyl)ethanesulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)CCc2ccc(F)cc2C#N)nnc1-c1cncc(Cl)c1
InChIInChI=1S/C24H20ClFN6O4S/c1-35-20-4-3-5-21(36-2)22(20)32-23(17-10-18(25)14-28-13-17)29-30-24(32)31-37(33,34)9-8-15-6-7-19(26)11-16(15)12-27/h3-7,10-11,13-14H,8-9H2,1-2H3,(H,30,31)
InChIKeyVSOFHOLCAWSHQY-UHFFFAOYSA-N
XLogP4.00
TPSA132.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.98
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethanesulfonamide
CID 134522823
N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluoro-2-methylsulfonylphenyl)ethanesulfonamide
CID 147654150
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 122701403
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide
CID 122702728
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide;(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 146401601
(2R,3S)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 122701400
(2S,3R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 122702464
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 140771240
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 122701175
4-(2,6-dimethoxyphenyl)-N-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]sulfamoyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine
CID 122701204
2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluorobenzonitrile
CID 159021199
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 122702386

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-chloro-3-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-2-(2-cyano-4-fluorophenyl)ethanesulfonamide?
The IUPAC name of N-[5-(5-chloro-3-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-2-(2-cyano-4-fluorophenyl)ethanesulfonamide (CID 122702242) is N-[5-(5-chloro-3-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-2-(2-cyano-4-fluorophenyl)ethanesulfonamide.
What is the SMILES notation for N-[5-(5-chloro-3-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-2-(2-cyano-4-fluorophenyl)ethanesulfonamide?
The canonical SMILES for N-[5-(5-chloro-3-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-2-(2-cyano-4-fluorophenyl)ethanesulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)CCc2ccc(F)cc2C#N)nnc1-c1cncc(Cl)c1.
What is the InChIKey of N-[5-(5-chloro-3-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-2-(2-cyano-4-fluorophenyl)ethanesulfonamide?
The InChIKey is VSOFHOLCAWSHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6O4S/c1-35-20-4-3-5-21(36-2)22(20)32-23(17-10-18(25)14-28-13-17)29-30-24(32)31-37(33,34)9-8-15-6-7-19(26)11-16(15)12-27/h3-7,10-11,13-14H,8-9H2,1-2H3,(H,30,31).
What are the key properties of N-[5-(5-chloro-3-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-2-(2-cyano-4-fluorophenyl)ethanesulfonamide?
N-[5-(5-chloro-3-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-2-(2-cyano-4-fluorophenyl)ethanesulfonamide has a molecular weight of 542.98 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-chloro-3-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-2-(2-cyano-4-fluorophenyl)ethanesulfonamide is sourced from PubChem (CID 122702242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).