4-[4-[[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide

C21H20N6O4S — CID 164613101

IUPAC4-[4-[[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2nc(C)cc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)cc1
InChIInChI=1S/C21H20N6O4S/c1-14-11-20(24-21(23-14)15-3-7-18(30-2)8-4-15)31-13-16-12-27(26-25-16)17-5-9-19(10-6-17)32(22,28)29/h3-12H,13H2,1-2H3,(H2,22,28,29)
InChIKeyTTZTXACJKBBXCK-UHFFFAOYSA-N
MW452.50 g/mol
LogP2.27
Rot. Bonds7

About 4-[4-[[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide

4-[4-[[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide (PubChem CID 164613101) has the molecular formula C21H20N6O4S and a molecular weight of 452.50 g/mol. Its IUPAC name is 4-[4-[[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
PubChem CID164613101
Molecular FormulaC21H20N6O4S
Molecular Weight452.50 g/mol
Exact Mass452.13
IUPAC Name4-[4-[[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2nc(C)cc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)cc1
InChIInChI=1S/C21H20N6O4S/c1-14-11-20(24-21(23-14)15-3-7-18(30-2)8-4-15)31-13-16-12-27(26-25-16)17-5-9-19(10-6-17)32(22,28)29/h3-12H,13H2,1-2H3,(H2,22,28,29)
InChIKeyTTZTXACJKBBXCK-UHFFFAOYSA-N
XLogP2.27
TPSA135.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide (CID 164613101) is 4-[4-[[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide is COc1ccc(-c2nc(C)cc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)cc1.
What is the InChIKey of 4-[4-[[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The InChIKey is TTZTXACJKBBXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4S/c1-14-11-20(24-21(23-14)15-3-7-18(30-2)8-4-15)31-13-16-12-27(26-25-16)17-5-9-19(10-6-17)32(22,28)29/h3-12H,13H2,1-2H3,(H2,22,28,29).
What are the key properties of 4-[4-[[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
4-[4-[[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide has a molecular weight of 452.50 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 164613101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).