N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide

C23H23FN6O5S — CID 122702728

IUPACN-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)CC(O)c2ccc(F)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/C23H23FN6O5S/c1-14-9-15(11-25-10-14)22-27-28-23(30(22)21-19(34-2)5-4-6-20(21)35-3)29-36(32,33)13-18(31)17-8-7-16(24)12-26-17/h4-12,18,31H,13H2,1-3H3,(H,28,29)
InChIKeyPXNPYMLOXDTXEO-UHFFFAOYSA-N
MW514.54 g/mol
LogP2.66
Rot. Bonds9

About N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide

N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide (PubChem CID 122702728) has the molecular formula C23H23FN6O5S and a molecular weight of 514.54 g/mol. Its IUPAC name is N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide
PubChem CID122702728
Molecular FormulaC23H23FN6O5S
Molecular Weight514.54 g/mol
Exact Mass514.14
IUPAC NameN-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)CC(O)c2ccc(F)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/C23H23FN6O5S/c1-14-9-15(11-25-10-14)22-27-28-23(30(22)21-19(34-2)5-4-6-20(21)35-3)29-36(32,33)13-18(31)17-8-7-16(24)12-26-17/h4-12,18,31H,13H2,1-3H3,(H,28,29)
InChIKeyPXNPYMLOXDTXEO-UHFFFAOYSA-N
XLogP2.66
TPSA141.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
CID 122701936
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
(2R)-2-(4-chloro-2-methylsulfonylphenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide;(2S)-2-(4-chloro-2-methylsulfonylphenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide
CID 146401594
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
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide
CID 126554331
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
CID 126560522
(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
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
(2S)-2-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide
CID 134543041
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
CID 140771267
(1S,2R)-1-[(2S)-2,3-dihydroxypropoxy]-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 122702289
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide
CID 122701701

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide?
The IUPAC name of 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) is N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide.
What is the SMILES notation for N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide?
The canonical SMILES for N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)CC(O)c2ccc(F)cn2)nnc1-c1cncc(C)c1.
What is the InChIKey of N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide?
The InChIKey is PXNPYMLOXDTXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O5S/c1-14-9-15(11-25-10-14)22-27-28-23(30(22)21-19(34-2)5-4-6-20(21)35-3)29-36(32,33)13-18(31)17-8-7-16(24)12-26-17/h4-12,18,31H,13H2,1-3H3,(H,28,29).
What are the key properties of N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide?
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide has a molecular weight of 514.54 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide is sourced from PubChem (CID 122702728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).