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

C28H31N5O6S2 — CID 11017436

IUPAC4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCOc1ncc(SC)cn1
InChIInChI=1S/C28H31N5O6S2/c1-28(2,3)19-10-12-21(13-11-19)41(34,35)33-25-24(39-23-9-7-6-8-22(23)36-4)26(32-18-31-25)37-14-15-38-27-29-16-20(40-5)17-30-27/h6-13,16-18H,14-15H2,1-5H3,(H,31,32,33)
InChIKeyMNUSWHIXHRJVAB-UHFFFAOYSA-N
MW597.72 g/mol
LogP5.35
Rot. Bonds12

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

4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 11017436) has the molecular formula C28H31N5O6S2 and a molecular weight of 597.72 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
PubChem CID11017436
Molecular FormulaC28H31N5O6S2
Molecular Weight597.72 g/mol
Exact Mass597.17
IUPAC Name4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCOc1ncc(SC)cn1
InChIInChI=1S/C28H31N5O6S2/c1-28(2,3)19-10-12-21(13-11-19)41(34,35)33-25-24(39-23-9-7-6-8-22(23)36-4)26(32-18-31-25)37-14-15-38-27-29-16-20(40-5)17-30-27/h6-13,16-18H,14-15H2,1-5H3,(H,31,32,33)
InChIKeyMNUSWHIXHRJVAB-UHFFFAOYSA-N
XLogP5.35
TPSA134.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Bosentan
CID 104865
Bosentan Monohydrate
CID 185462
Ro 46-2005
CID 122044
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-phenylsulfanyl)-pyrimidin-4-yl]-4-tert-butyl-benzenesulfonamide
CID 10897569
4-tert-butyl-N-[5-(4-methoxyphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
CID 10918938
N-[6-[2-(5-Bromo-pyrimidin-2-yloxy)-ethoxy]-5-(2-methoxy-phenoxy)-pyrimidin-4-yl]-4-tert-butyl-benzenesulfonamide
CID 10985050
4-tert-Butyl-N-{6-[2-(5-methylsulfanyl-pyrimidin-2-yloxy)-ethoxy]-5-thiophen-2-yl-pyrimidin-4-yl}-benzenesulfonamide
CID 11006213

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide (CID 11017436) is 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCOc1ncc(SC)cn1.
What is the InChIKey of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is MNUSWHIXHRJVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O6S2/c1-28(2,3)19-10-12-21(13-11-19)41(34,35)33-25-24(39-23-9-7-6-8-22(23)36-4)26(32-18-31-25)37-14-15-38-27-29-16-20(40-5)17-30-27/h6-13,16-18H,14-15H2,1-5H3,(H,31,32,33).
What are the key properties of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 597.72 g/mol, XLogP of 5.35, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 11017436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).