4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide

C25H27N3O6S — CID 10185233

IUPAC4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCC#CCO
InChIInChI=1S/C25H27N3O6S/c1-25(2,3)18-11-13-19(14-12-18)35(30,31)28-23-22(34-21-10-6-5-9-20(21)32-4)24(27-17-26-23)33-16-8-7-15-29/h5-6,9-14,17,29H,15-16H2,1-4H3,(H,26,27,28)
InChIKeyXGEPLEYWMXVDFS-UHFFFAOYSA-N
MW497.57 g/mol
LogP3.75
Rot. Bonds8

About 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 10185233) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
PubChem CID10185233
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCC#CCO
InChIInChI=1S/C25H27N3O6S/c1-25(2,3)18-11-13-19(14-12-18)35(30,31)28-23-22(34-21-10-6-5-9-20(21)32-4)24(27-17-26-23)33-16-8-7-15-29/h5-6,9-14,17,29H,15-16H2,1-4H3,(H,26,27,28)
InChIKeyXGEPLEYWMXVDFS-UHFFFAOYSA-N
XLogP3.75
TPSA119.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide (CID 10185233) is 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCC#CCO.
What is the InChIKey of 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is XGEPLEYWMXVDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-25(2,3)18-11-13-19(14-12-18)35(30,31)28-23-22(34-21-10-6-5-9-20(21)32-4)24(27-17-26-23)33-16-8-7-15-29/h5-6,9-14,17,29H,15-16H2,1-4H3,(H,26,27,28).
What are the key properties of 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 497.57 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 10185233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).