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

C35H33N5O6S — CID 10189776

IUPAC4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC#CCOc1ccccc1
InChIInChI=1S/C35H33N5O6S/c1-35(2,3)25-17-19-27(20-18-25)47(41,42)40-31-30(46-29-16-9-8-15-28(29)43-4)34(39-33(38-31)32-36-21-12-22-37-32)45-24-11-10-23-44-26-13-6-5-7-14-26/h5-9,12-22H,23-24H2,1-4H3,(H,38,39,40)
InChIKeyYZCIBWHZHRZYCF-UHFFFAOYSA-N
MW651.75 g/mol
LogP6.29
Rot. Bonds11

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

4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide (PubChem CID 10189776) has the molecular formula C35H33N5O6S and a molecular weight of 651.75 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
PubChem CID10189776
Molecular FormulaC35H33N5O6S
Molecular Weight651.75 g/mol
Exact Mass651.22
IUPAC Name4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC#CCOc1ccccc1
InChIInChI=1S/C35H33N5O6S/c1-35(2,3)25-17-19-27(20-18-25)47(41,42)40-31-30(46-29-16-9-8-15-28(29)43-4)34(39-33(38-31)32-36-21-12-22-37-32)45-24-11-10-23-44-26-13-6-5-7-14-26/h5-9,12-22H,23-24H2,1-4H3,(H,38,39,40)
InChIKeyYZCIBWHZHRZYCF-UHFFFAOYSA-N
XLogP6.29
TPSA134.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.75
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Bosentan
CID 104865
Avosentan
CID 9912992
Bosentan Monohydrate
CID 185462
Nebentan potassium
CID 12093171
Desmethyl Bosentan
CID 6426756
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
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
N-[6-[2-(5-Bromo-pyrimidin-2-yloxy)-ethoxy]-2-(2-hydroxy-ethoxy)-5-(2-methoxy-phenoxy)-pyrimidin-4-yl]-4-tert-butyl-benzenesulfonamide
CID 18931096

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide (CID 10189776) is 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC#CCOc1ccccc1.
What is the InChIKey of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?
The InChIKey is YZCIBWHZHRZYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O6S/c1-35(2,3)25-17-19-27(20-18-25)47(41,42)40-31-30(46-29-16-9-8-15-28(29)43-4)34(39-33(38-31)32-36-21-12-22-37-32)45-24-11-10-23-44-26-13-6-5-7-14-26/h5-9,12-22H,23-24H2,1-4H3,(H,38,39,40).
What are the key properties of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide has a molecular weight of 651.75 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 10189776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).