tert-butyl 12-[4-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate

C28H39NO5S — CID 170650732

IUPACtert-butyl 12-[4-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate
SMILESCC(C)(C)OC(=O)C=CCCCCCCCCCc1ccc(Oc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C28H39NO5S/c1-28(2,3)34-27(30)14-12-10-8-6-4-5-7-9-11-13-23-15-17-24(18-16-23)33-25-19-21-26(22-20-25)35(29,31)32/h12,14-22H,4-11,13H2,1-3H3,(H2,29,31,32)
InChIKeyQENUNDWFLPWVIP-UHFFFAOYSA-N
MW501.69 g/mol
LogP6.69
Rot. Bonds14

About tert-butyl 12-[4-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate

tert-butyl 12-[4-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate (PubChem CID 170650732) has the molecular formula C28H39NO5S and a molecular weight of 501.69 g/mol. Its IUPAC name is tert-butyl 12-[4-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate.

Molecular Properties

Compound Nametert-butyl 12-[4-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate
PubChem CID170650732
Molecular FormulaC28H39NO5S
Molecular Weight501.69 g/mol
Exact Mass501.25
IUPAC Nametert-butyl 12-[4-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate
SMILESCC(C)(C)OC(=O)C=CCCCCCCCCCc1ccc(Oc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C28H39NO5S/c1-28(2,3)34-27(30)14-12-10-8-6-4-5-7-9-11-13-23-15-17-24(18-16-23)33-25-19-21-26(22-20-25)35(29,31)32/h12,14-22H,4-11,13H2,1-3H3,(H2,29,31,32)
InChIKeyQENUNDWFLPWVIP-UHFFFAOYSA-N
XLogP6.69
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.69
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate
CID 170650713
ditert-butyl (2E,8E)-deca-2,8-dienedioate
CID 11266898
8-(4-sulfamoylphenyl)octanamide
CID 67422603
tert-butyl dec-2-enoate
CID 71411738
tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate
CID 147429719
5-(4-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 110297842
4-nonylbenzenesulfonamide
CID 19845394
tert-butyl 10-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]dec-9-ynoate
CID 177304673
ethyl (E)-9-phenylnon-2-enoate
CID 10753852
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 (2E,8E)-undeca-2,8-dienoate
CID 173151542
4-[4-(aminomethyl)phenoxy]benzenesulfonamide
CID 106485731

Frequently Asked Questions

What is the IUPAC name of tert-butyl 12-[4-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate?
The IUPAC name of tert-butyl 12-[4-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate (CID 170650732) is tert-butyl 12-[4-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate.
What is the SMILES notation for tert-butyl 12-[4-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate?
The canonical SMILES for tert-butyl 12-[4-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate is CC(C)(C)OC(=O)C=CCCCCCCCCCc1ccc(Oc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of tert-butyl 12-[4-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate?
The InChIKey is QENUNDWFLPWVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO5S/c1-28(2,3)34-27(30)14-12-10-8-6-4-5-7-9-11-13-23-15-17-24(18-16-23)33-25-19-21-26(22-20-25)35(29,31)32/h12,14-22H,4-11,13H2,1-3H3,(H2,29,31,32).
What are the key properties of tert-butyl 12-[4-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate?
tert-butyl 12-[4-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate has a molecular weight of 501.69 g/mol, XLogP of 6.69, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 12-[4-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate is sourced from PubChem (CID 170650732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).