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

C20H26N8O3S — CID 164609883

IUPAC4-[4-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESCCN1CCN(c2nc(C)cc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1
InChIInChI=1S/C20H26N8O3S/c1-3-26-8-10-27(11-9-26)20-22-15(2)12-19(23-20)31-14-16-13-28(25-24-16)17-4-6-18(7-5-17)32(21,29)30/h4-7,12-13H,3,8-11,14H2,1-2H3,(H2,21,29,30)
InChIKeyIGCDBSKJTCWWPP-UHFFFAOYSA-N
MW458.55 g/mol
LogP0.73
Rot. Bonds7

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

4-[4-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide (PubChem CID 164609883) has the molecular formula C20H26N8O3S and a molecular weight of 458.55 g/mol. Its IUPAC name is 4-[4-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
PubChem CID164609883
Molecular FormulaC20H26N8O3S
Molecular Weight458.55 g/mol
Exact Mass458.18
IUPAC Name4-[4-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESCCN1CCN(c2nc(C)cc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1
InChIInChI=1S/C20H26N8O3S/c1-3-26-8-10-27(11-9-26)20-22-15(2)12-19(23-20)31-14-16-13-28(25-24-16)17-4-6-18(7-5-17)32(21,29)30/h4-7,12-13H,3,8-11,14H2,1-2H3,(H2,21,29,30)
InChIKeyIGCDBSKJTCWWPP-UHFFFAOYSA-N
XLogP0.73
TPSA132.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide (CID 164609883) is 4-[4-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide is CCN1CCN(c2nc(C)cc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1.
What is the InChIKey of 4-[4-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The InChIKey is IGCDBSKJTCWWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O3S/c1-3-26-8-10-27(11-9-26)20-22-15(2)12-19(23-20)31-14-16-13-28(25-24-16)17-4-6-18(7-5-17)32(21,29)30/h4-7,12-13H,3,8-11,14H2,1-2H3,(H2,21,29,30).
What are the key properties of 4-[4-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
4-[4-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide has a molecular weight of 458.55 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 164609883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).