4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide

C26H27N5O6S — CID 6426756

IUPAC4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2nc(-c3ncccn3)nc(OCCO)c2Oc2ccccc2O)cc1
InChIInChI=1S/C26H27N5O6S/c1-26(2,3)17-9-11-18(12-10-17)38(34,35)31-22-21(37-20-8-5-4-7-19(20)33)25(36-16-15-32)30-24(29-22)23-27-13-6-14-28-23/h4-14,32-33H,15-16H2,1-3H3,(H,29,30,31)
InChIKeySTTLKJGYAWXIPP-UHFFFAOYSA-N
MW537.60 g/mol
LogP3.90
Rot. Bonds9

About 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide (PubChem CID 6426756) has the molecular formula C26H27N5O6S and a molecular weight of 537.60 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
PubChem CID6426756
Molecular FormulaC26H27N5O6S
Molecular Weight537.60 g/mol
Exact Mass537.17
IUPAC Name4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2nc(-c3ncccn3)nc(OCCO)c2Oc2ccccc2O)cc1
InChIInChI=1S/C26H27N5O6S/c1-26(2,3)17-9-11-18(12-10-17)38(34,35)31-22-21(37-20-8-5-4-7-19(20)33)25(36-16-15-32)30-24(29-22)23-27-13-6-14-28-23/h4-14,32-33H,15-16H2,1-3H3,(H,29,30,31)
InChIKeySTTLKJGYAWXIPP-UHFFFAOYSA-N
XLogP3.90
TPSA156.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

Bosentan
CID 104865
Avosentan
CID 9912992
Bosentan Monohydrate
CID 185462
Ro 46-2005
CID 122044
Nebentan potassium
CID 12093171
Nebentan
CID 9957262
N-[6-[2-(5-Bromo-pyrimidin-2-yloxy)-ethoxy]-2-(2-hydroxy-ethylsulfanyl)-5-(2-methoxy-phenoxy)-pyrimidin-4-yl]-4-tert-butyl-benzenesulfonamide
CID 9810351
N-[6-[2-(5-Bromo-pyrimidin-2-yloxy)-ethoxy]-2-(4-hydroxy-piperidin-1-yl)-5-(2-methoxy-phenoxy)-pyrimidin-4-yl]-4-tert-butyl-benzenesulfonamide
CID 10417483
4-tert-butyl-N-[6-{2-(5-hydroxymethylpyrimidin-2-yloxy)ethoxy}-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 10962637
N-[6-[2-(5-Bromo-pyrimidin-2-yloxy)-ethoxy]-5-(2-methoxy-phenoxy)-pyrimidin-4-yl]-4-tert-butyl-benzenesulfonamide
CID 10985050
N-[6-[2-(5-Bromo-pyrimidin-2-yloxy)-ethoxy]-5-(3-methoxy-phenoxy)-pyrimidin-4-yl]-4-tert-butyl-benzenesulfonamide
CID 11006709
N-{6-[2-(5-Bromopyrimidin-2-yloxy)ethoxy]-2-(2-hydroxyethylamino)-5-(2-methoxyphenoxy)pyrimidin-4-yl}-4-tert-butylbenzenesulfonamide
CID 18931063

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide (CID 6426756) is 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2nc(-c3ncccn3)nc(OCCO)c2Oc2ccccc2O)cc1.
What is the InChIKey of 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?
The InChIKey is STTLKJGYAWXIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O6S/c1-26(2,3)17-9-11-18(12-10-17)38(34,35)31-22-21(37-20-8-5-4-7-19(20)33)25(36-16-15-32)30-24(29-22)23-27-13-6-14-28-23/h4-14,32-33H,15-16H2,1-3H3,(H,29,30,31).
What are the key properties of 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide has a molecular weight of 537.60 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 6426756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).