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

C25H28N8O3S — CID 164618066

IUPAC4-[4-[[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESCc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C25H28N8O3S/c1-19-15-24(28-25(27-19)32-13-11-31(12-14-32)16-20-5-3-2-4-6-20)36-18-21-17-33(30-29-21)22-7-9-23(10-8-22)37(26,34)35/h2-10,15,17H,11-14,16,18H2,1H3,(H2,26,34,35)
InChIKeyJQWQTZWAEBOUFZ-UHFFFAOYSA-N
MW520.62 g/mol
LogP1.91
Rot. Bonds8

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

4-[4-[[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide (PubChem CID 164618066) has the molecular formula C25H28N8O3S and a molecular weight of 520.62 g/mol. Its IUPAC name is 4-[4-[[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
PubChem CID164618066
Molecular FormulaC25H28N8O3S
Molecular Weight520.62 g/mol
Exact Mass520.20
IUPAC Name4-[4-[[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESCc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C25H28N8O3S/c1-19-15-24(28-25(27-19)32-13-11-31(12-14-32)16-20-5-3-2-4-6-20)36-18-21-17-33(30-29-21)22-7-9-23(10-8-22)37(26,34)35/h2-10,15,17H,11-14,16,18H2,1H3,(H2,26,34,35)
InChIKeyJQWQTZWAEBOUFZ-UHFFFAOYSA-N
XLogP1.91
TPSA132.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 51.91
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-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide (CID 164618066) is 4-[4-[[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide is Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 4-[4-[[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The InChIKey is JQWQTZWAEBOUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O3S/c1-19-15-24(28-25(27-19)32-13-11-31(12-14-32)16-20-5-3-2-4-6-20)36-18-21-17-33(30-29-21)22-7-9-23(10-8-22)37(26,34)35/h2-10,15,17H,11-14,16,18H2,1H3,(H2,26,34,35).
What are the key properties of 4-[4-[[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
4-[4-[[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide has a molecular weight of 520.62 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 164618066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).