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

C30H30N8O3S — CID 164609165

IUPAC4-[4-[[2-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)n3)nn2)cc1
InChIInChI=1S/C30H30N8O3S/c31-42(39,40)27-13-11-26(12-14-27)38-21-25(34-35-38)22-41-28-15-16-32-30(33-28)37-19-17-36(18-20-37)29(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-16,21,29H,17-20,22H2,(H2,31,39,40)
InChIKeyMDJHSHAQLOHVHR-UHFFFAOYSA-N
MW582.69 g/mol
LogP3.20
Rot. Bonds9

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

4-[4-[[2-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide (PubChem CID 164609165) has the molecular formula C30H30N8O3S and a molecular weight of 582.69 g/mol. Its IUPAC name is 4-[4-[[2-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[[2-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
PubChem CID164609165
Molecular FormulaC30H30N8O3S
Molecular Weight582.69 g/mol
Exact Mass582.22
IUPAC Name4-[4-[[2-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)n3)nn2)cc1
InChIInChI=1S/C30H30N8O3S/c31-42(39,40)27-13-11-26(12-14-27)38-21-25(34-35-38)22-41-28-15-16-32-30(33-28)37-19-17-36(18-20-37)29(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-16,21,29H,17-20,22H2,(H2,31,39,40)
InChIKeyMDJHSHAQLOHVHR-UHFFFAOYSA-N
XLogP3.20
TPSA132.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.69
LogP ≤ 53.20
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-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[[2-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide (CID 164609165) is 4-[4-[[2-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[[2-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[[2-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)n3)nn2)cc1.
What is the InChIKey of 4-[4-[[2-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The InChIKey is MDJHSHAQLOHVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O3S/c31-42(39,40)27-13-11-26(12-14-27)38-21-25(34-35-38)22-41-28-15-16-32-30(33-28)37-19-17-36(18-20-37)29(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-16,21,29H,17-20,22H2,(H2,31,39,40).
What are the key properties of 4-[4-[[2-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
4-[4-[[2-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide has a molecular weight of 582.69 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 164609165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).