tert-butyl 6-[4-[(4-sulfamoylphenoxy)methyl]phenyl]hex-5-ynoate

C23H27NO5S — CID 162776481

IUPACtert-butyl 6-[4-[(4-sulfamoylphenoxy)methyl]phenyl]hex-5-ynoate
SMILESCC(C)(C)OC(=O)CCCC#Cc1ccc(COc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C23H27NO5S/c1-23(2,3)29-22(25)8-6-4-5-7-18-9-11-19(12-10-18)17-28-20-13-15-21(16-14-20)30(24,26)27/h9-16H,4,6,8,17H2,1-3H3,(H2,24,26,27)
InChIKeyOKBZWZIDVPAOAI-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.78
Rot. Bonds7

About tert-butyl 6-[4-[(4-sulfamoylphenoxy)methyl]phenyl]hex-5-ynoate

tert-butyl 6-[4-[(4-sulfamoylphenoxy)methyl]phenyl]hex-5-ynoate (PubChem CID 162776481) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is tert-butyl 6-[4-[(4-sulfamoylphenoxy)methyl]phenyl]hex-5-ynoate.

Molecular Properties

Compound Nametert-butyl 6-[4-[(4-sulfamoylphenoxy)methyl]phenyl]hex-5-ynoate
PubChem CID162776481
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Nametert-butyl 6-[4-[(4-sulfamoylphenoxy)methyl]phenyl]hex-5-ynoate
SMILESCC(C)(C)OC(=O)CCCC#Cc1ccc(COc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C23H27NO5S/c1-23(2,3)29-22(25)8-6-4-5-7-18-9-11-19(12-10-18)17-28-20-13-15-21(16-14-20)30(24,26)27/h9-16H,4,6,8,17H2,1-3H3,(H2,24,26,27)
InChIKeyOKBZWZIDVPAOAI-UHFFFAOYSA-N
XLogP3.78
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.78
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 10-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]dec-9-ynoate
CID 177304673
bis(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hex-5-ynoate);tert-butyl 4-(4-sulfamoylphenyl)but-3-ynoate
CID 163747598
tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-11-ynoate
CID 177304674
tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate
CID 147429719
2-[[4-[[4-[14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecyl]phenoxy]methyl]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid
CID 170650742
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
4-[(4-fluorophenyl)methoxy]benzenesulfonamide
CID 43342474
tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate
CID 116687460
tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate
CID 70059435
tert-butyl [4-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]phenyl] carbonate
CID 22925788
tert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate
CID 170650743

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[(4-sulfamoylphenoxy)methyl]phenyl]hex-5-ynoate?
The IUPAC name of tert-butyl 6-[4-[(4-sulfamoylphenoxy)methyl]phenyl]hex-5-ynoate (CID 162776481) is tert-butyl 6-[4-[(4-sulfamoylphenoxy)methyl]phenyl]hex-5-ynoate.
What is the SMILES notation for tert-butyl 6-[4-[(4-sulfamoylphenoxy)methyl]phenyl]hex-5-ynoate?
The canonical SMILES for tert-butyl 6-[4-[(4-sulfamoylphenoxy)methyl]phenyl]hex-5-ynoate is CC(C)(C)OC(=O)CCCC#Cc1ccc(COc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of tert-butyl 6-[4-[(4-sulfamoylphenoxy)methyl]phenyl]hex-5-ynoate?
The InChIKey is OKBZWZIDVPAOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-23(2,3)29-22(25)8-6-4-5-7-18-9-11-19(12-10-18)17-28-20-13-15-21(16-14-20)30(24,26)27/h9-16H,4,6,8,17H2,1-3H3,(H2,24,26,27).
What are the key properties of tert-butyl 6-[4-[(4-sulfamoylphenoxy)methyl]phenyl]hex-5-ynoate?
tert-butyl 6-[4-[(4-sulfamoylphenoxy)methyl]phenyl]hex-5-ynoate has a molecular weight of 429.54 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[(4-sulfamoylphenoxy)methyl]phenyl]hex-5-ynoate is sourced from PubChem (CID 162776481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).