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

C23H24N8O3S — CID 164625649

IUPAC4-[4-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCN(c5ccccc5)CC4)n3)nn2)cc1
InChIInChI=1S/C23H24N8O3S/c24-35(32,33)21-8-6-20(7-9-21)31-16-18(27-28-31)17-34-22-10-11-25-23(26-22)30-14-12-29(13-15-30)19-4-2-1-3-5-19/h1-11,16H,12-15,17H2,(H2,24,32,33)
InChIKeyDQJOVPBOEVMUAV-UHFFFAOYSA-N
MW492.57 g/mol
LogP1.61
Rot. Bonds7

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

4-[4-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide (PubChem CID 164625649) has the molecular formula C23H24N8O3S and a molecular weight of 492.57 g/mol. Its IUPAC name is 4-[4-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
PubChem CID164625649
Molecular FormulaC23H24N8O3S
Molecular Weight492.57 g/mol
Exact Mass492.17
IUPAC Name4-[4-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCN(c5ccccc5)CC4)n3)nn2)cc1
InChIInChI=1S/C23H24N8O3S/c24-35(32,33)21-8-6-20(7-9-21)31-16-18(27-28-31)17-34-22-10-11-25-23(26-22)30-14-12-29(13-15-30)19-4-2-1-3-5-19/h1-11,16H,12-15,17H2,(H2,24,32,33)
InChIKeyDQJOVPBOEVMUAV-UHFFFAOYSA-N
XLogP1.61
TPSA132.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 51.61
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-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide (CID 164625649) is 4-[4-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCN(c5ccccc5)CC4)n3)nn2)cc1.
What is the InChIKey of 4-[4-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The InChIKey is DQJOVPBOEVMUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O3S/c24-35(32,33)21-8-6-20(7-9-21)31-16-18(27-28-31)17-34-22-10-11-25-23(26-22)30-14-12-29(13-15-30)19-4-2-1-3-5-19/h1-11,16H,12-15,17H2,(H2,24,32,33).
What are the key properties of 4-[4-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
4-[4-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide has a molecular weight of 492.57 g/mol, XLogP of 1.61, 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-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 164625649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).