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

C20H18N6O4S — CID 164624117

IUPAC4-[4-[[2-(4-methoxyphenyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2nccc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)cc1
InChIInChI=1S/C20H18N6O4S/c1-29-17-6-2-14(3-7-17)20-22-11-10-19(23-20)30-13-15-12-26(25-24-15)16-4-8-18(9-5-16)31(21,27)28/h2-12H,13H2,1H3,(H2,21,27,28)
InChIKeyCXUQOAHCFUIOJH-UHFFFAOYSA-N
MW438.47 g/mol
LogP1.96
Rot. Bonds7

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

4-[4-[[2-(4-methoxyphenyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide (PubChem CID 164624117) has the molecular formula C20H18N6O4S and a molecular weight of 438.47 g/mol. Its IUPAC name is 4-[4-[[2-(4-methoxyphenyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[[2-(4-methoxyphenyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
PubChem CID164624117
Molecular FormulaC20H18N6O4S
Molecular Weight438.47 g/mol
Exact Mass438.11
IUPAC Name4-[4-[[2-(4-methoxyphenyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2nccc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)cc1
InChIInChI=1S/C20H18N6O4S/c1-29-17-6-2-14(3-7-17)20-22-11-10-19(23-20)30-13-15-12-26(25-24-15)16-4-8-18(9-5-16)31(21,27)28/h2-12H,13H2,1H3,(H2,21,27,28)
InChIKeyCXUQOAHCFUIOJH-UHFFFAOYSA-N
XLogP1.96
TPSA135.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.96
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)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[[2-(4-methoxyphenyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide (CID 164624117) is 4-[4-[[2-(4-methoxyphenyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[[2-(4-methoxyphenyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[[2-(4-methoxyphenyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide is COc1ccc(-c2nccc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)cc1.
What is the InChIKey of 4-[4-[[2-(4-methoxyphenyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The InChIKey is CXUQOAHCFUIOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4S/c1-29-17-6-2-14(3-7-17)20-22-11-10-19(23-20)30-13-15-12-26(25-24-15)16-4-8-18(9-5-16)31(21,27)28/h2-12H,13H2,1H3,(H2,21,27,28).
What are the key properties of 4-[4-[[2-(4-methoxyphenyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
4-[4-[[2-(4-methoxyphenyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide has a molecular weight of 438.47 g/mol, XLogP of 1.96, 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)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 164624117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).