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

C23H25N7O5S — CID 140771476

IUPACN-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(6-methylpyridazin-3-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(O)c2ccc(C)nn2)nnc1-c1cccnc1
InChIInChI=1S/C23H25N7O5S/c1-14-10-11-17(26-25-14)21(31)15(2)36(32,33)29-23-28-27-22(16-7-6-12-24-13-16)30(23)20-18(34-3)8-5-9-19(20)35-4/h5-13,15,21,31H,1-4H3,(H,28,29)
InChIKeyWGTYZKKZPPDMLV-UHFFFAOYSA-N
MW511.56 g/mol
LogP2.31
Rot. Bonds9

About 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

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 (PubChem CID 140771476) has the molecular formula C23H25N7O5S and a molecular weight of 511.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(6-methylpyridazin-3-yl)propane-2-sulfonamide
PubChem CID140771476
Molecular FormulaC23H25N7O5S
Molecular Weight511.56 g/mol
Exact Mass511.16
IUPAC NameN-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(6-methylpyridazin-3-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(O)c2ccc(C)nn2)nnc1-c1cccnc1
InChIInChI=1S/C23H25N7O5S/c1-14-10-11-17(26-25-14)21(31)15(2)36(32,33)29-23-28-27-22(16-7-6-12-24-13-16)30(23)20-18(34-3)8-5-9-19(20)35-4/h5-13,15,21,31H,1-4H3,(H,28,29)
InChIKeyWGTYZKKZPPDMLV-UHFFFAOYSA-N
XLogP2.31
TPSA154.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.56
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

(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
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
(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide
CID 122701564
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
(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,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
(1R)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 175562479
(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
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide
CID 126603125
(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide
CID 134552294
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoro-2-pyridinyl)-1-hydroxypropane-2-sulfonamide
CID 134542540
N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 134523095

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(O)c2ccc(C)nn2)nnc1-c1cccnc1.
What is the InChIKey of 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?
The InChIKey is WGTYZKKZPPDMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O5S/c1-14-10-11-17(26-25-14)21(31)15(2)36(32,33)29-23-28-27-22(16-7-6-12-24-13-16)30(23)20-18(34-3)8-5-9-19(20)35-4/h5-13,15,21,31H,1-4H3,(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 511.56 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140771476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).