(2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide

C22H23N7O5S — CID 126554331

IUPAC(2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C[C@H](O)c2cnc(C)cn2)nnc1-c1cccnc1
InChIInChI=1S/C22H23N7O5S/c1-14-10-25-16(12-24-14)17(30)13-35(31,32)28-22-27-26-21(15-6-5-9-23-11-15)29(22)20-18(33-2)7-4-8-19(20)34-3/h4-12,17,30H,13H2,1-3H3,(H,27,28)/t17-/m0/s1
InChIKeySUALBBKVRNXOPD-KRWDZBQOSA-N
MW497.54 g/mol
LogP1.92
Rot. Bonds9

About (2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide

(2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide (PubChem CID 126554331) has the molecular formula C22H23N7O5S and a molecular weight of 497.54 g/mol. Its IUPAC name is (2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide.

Molecular Properties

Compound Name(2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide
PubChem CID126554331
Molecular FormulaC22H23N7O5S
Molecular Weight497.54 g/mol
Exact Mass497.15
IUPAC Name(2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C[C@H](O)c2cnc(C)cn2)nnc1-c1cccnc1
InChIInChI=1S/C22H23N7O5S/c1-14-10-25-16(12-24-14)17(30)13-35(31,32)28-22-27-26-21(15-6-5-9-23-11-15)29(22)20-18(33-2)7-4-8-19(20)34-3/h4-12,17,30H,13H2,1-3H3,(H,27,28)/t17-/m0/s1
InChIKeySUALBBKVRNXOPD-KRWDZBQOSA-N
XLogP1.92
TPSA154.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide with MolForge

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Related Compounds

(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide
CID 122702571
N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide
CID 140771343
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
4-(2,6-dimethoxyphenyl)-N-[3-(5-methylpyrazin-2-yl)butan-2-ylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine
CID 145190897
N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(6-methylpyridazin-3-yl)propane-2-sulfonamide
CID 140771476
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
CID 122701866
(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-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 140771243
(1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
CID 122702146
(2R,3S)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 122701337
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
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide?
The IUPAC name of (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) is (2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide.
What is the SMILES notation for (2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide?
The canonical SMILES for (2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)C[C@H](O)c2cnc(C)cn2)nnc1-c1cccnc1.
What is the InChIKey of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide?
The InChIKey is SUALBBKVRNXOPD-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N7O5S/c1-14-10-25-16(12-24-14)17(30)13-35(31,32)28-22-27-26-21(15-6-5-9-23-11-15)29(22)20-18(33-2)7-4-8-19(20)34-3/h4-12,17,30H,13H2,1-3H3,(H,27,28)/t17-/m0/s1.
What are the key properties of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide?
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide has a molecular weight of 497.54 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide is sourced from PubChem (CID 126554331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).