tert-butyl 10-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]dec-9-ynoate

C28H37NO5S — CID 177304673

IUPACtert-butyl 10-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]dec-9-ynoate
SMILESCC(C)(C)OC(=O)CCCCCCCC#Cc1ccc(CCOc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C28H37NO5S/c1-28(2,3)34-27(30)12-10-8-6-4-5-7-9-11-23-13-15-24(16-14-23)21-22-33-25-17-19-26(20-18-25)35(29,31)32/h13-20H,4-8,10,12,21-22H2,1-3H3,(H2,29,31,32)
InChIKeyGAYALNFXGXWMKB-UHFFFAOYSA-N
MW499.67 g/mol
LogP5.38
Rot. Bonds12

About tert-butyl 10-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]dec-9-ynoate

tert-butyl 10-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]dec-9-ynoate (PubChem CID 177304673) has the molecular formula C28H37NO5S and a molecular weight of 499.67 g/mol. Its IUPAC name is tert-butyl 10-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]dec-9-ynoate.

Molecular Properties

Compound Nametert-butyl 10-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]dec-9-ynoate
PubChem CID177304673
Molecular FormulaC28H37NO5S
Molecular Weight499.67 g/mol
Exact Mass499.24
IUPAC Nametert-butyl 10-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]dec-9-ynoate
SMILESCC(C)(C)OC(=O)CCCCCCCC#Cc1ccc(CCOc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C28H37NO5S/c1-28(2,3)34-27(30)12-10-8-6-4-5-7-9-11-23-13-15-24(16-14-23)21-22-33-25-17-19-26(20-18-25)35(29,31)32/h13-20H,4-8,10,12,21-22H2,1-3H3,(H2,29,31,32)
InChIKeyGAYALNFXGXWMKB-UHFFFAOYSA-N
XLogP5.38
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.67
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 14-[4-[(4-sulfamoylphenyl)methoxy]phenyl]tetradec-13-ynoate
CID 177304664
tert-butyl 6-[4-[(4-sulfamoylphenoxy)methyl]phenyl]hex-5-ynoate
CID 162776481
tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-11-ynoate
CID 177304674
bis(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hex-5-ynoate);tert-butyl 4-(4-sulfamoylphenyl)but-3-ynoate
CID 163747598
tris(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hexanoate);tert-butyl 6-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]hexanoate;bis(tert-butyl 6-(3-sulfamoylphenyl)hexanoate);tert-butyl 6-[4-[(4-sulfamoylphenyl)methoxy]phenyl]hexanoate;tert-butyl 3-(4-sulfamoylphenyl)propanoate
CID 162255451
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
tert-butyl 3-(4-butylphenoxy)propanoate
CID 116659256
tert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate
CID 170650743
tert-butyl 16-(2-chloro-4-sulfamoylphenoxy)hexadecanoate
CID 170650786
tert-butyl 3-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 46841627
tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate
CID 116659062
butyl 3-(4-sulfamoylphenyl)propanoate
CID 35588023

Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]dec-9-ynoate?
The IUPAC name of tert-butyl 10-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]dec-9-ynoate (CID 177304673) is tert-butyl 10-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]dec-9-ynoate.
What is the SMILES notation for tert-butyl 10-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]dec-9-ynoate?
The canonical SMILES for tert-butyl 10-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]dec-9-ynoate is CC(C)(C)OC(=O)CCCCCCCC#Cc1ccc(CCOc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of tert-butyl 10-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]dec-9-ynoate?
The InChIKey is GAYALNFXGXWMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO5S/c1-28(2,3)34-27(30)12-10-8-6-4-5-7-9-11-23-13-15-24(16-14-23)21-22-33-25-17-19-26(20-18-25)35(29,31)32/h13-20H,4-8,10,12,21-22H2,1-3H3,(H2,29,31,32).
What are the key properties of tert-butyl 10-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]dec-9-ynoate?
tert-butyl 10-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]dec-9-ynoate has a molecular weight of 499.67 g/mol, XLogP of 5.38, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]dec-9-ynoate is sourced from PubChem (CID 177304673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).