tert-butyl 14-[4-[(4-sulfamoylphenyl)methoxy]phenyl]tetradec-13-ynoate

C31H43NO5S — CID 177304664

IUPACtert-butyl 14-[4-[(4-sulfamoylphenyl)methoxy]phenyl]tetradec-13-ynoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCC#Cc1ccc(OCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C31H43NO5S/c1-31(2,3)37-30(33)16-14-12-10-8-6-4-5-7-9-11-13-15-26-17-21-28(22-18-26)36-25-27-19-23-29(24-20-27)38(32,34)35/h17-24H,4-12,14,16,25H2,1-3H3,(H2,32,34,35)
InChIKeyMOVBCACJTBNNGX-UHFFFAOYSA-N
MW541.75 g/mol
LogP6.90
Rot. Bonds15

About tert-butyl 14-[4-[(4-sulfamoylphenyl)methoxy]phenyl]tetradec-13-ynoate

tert-butyl 14-[4-[(4-sulfamoylphenyl)methoxy]phenyl]tetradec-13-ynoate (PubChem CID 177304664) has the molecular formula C31H43NO5S and a molecular weight of 541.75 g/mol. Its IUPAC name is tert-butyl 14-[4-[(4-sulfamoylphenyl)methoxy]phenyl]tetradec-13-ynoate.

Molecular Properties

Compound Nametert-butyl 14-[4-[(4-sulfamoylphenyl)methoxy]phenyl]tetradec-13-ynoate
PubChem CID177304664
Molecular FormulaC31H43NO5S
Molecular Weight541.75 g/mol
Exact Mass541.29
IUPAC Nametert-butyl 14-[4-[(4-sulfamoylphenyl)methoxy]phenyl]tetradec-13-ynoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCC#Cc1ccc(OCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C31H43NO5S/c1-31(2,3)37-30(33)16-14-12-10-8-6-4-5-7-9-11-13-15-26-17-21-28(22-18-26)36-25-27-19-23-29(24-20-27)38(32,34)35/h17-24H,4-12,14,16,25H2,1-3H3,(H2,32,34,35)
InChIKeyMOVBCACJTBNNGX-UHFFFAOYSA-N
XLogP6.90
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.75
LogP ≤ 56.90
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 6-[4-[(4-sulfamoylphenoxy)methyl]phenyl]hex-5-ynoate
CID 162776481
tert-butyl 10-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]dec-9-ynoate
CID 177304673
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
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
tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate
CID 147429719
tert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate
CID 170650743
tert-butyl 16-(2-chloro-4-sulfamoylphenoxy)hexadecanoate
CID 170650786
4-[(4-fluorophenyl)methoxy]benzenesulfonamide
CID 43342474
tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate
CID 116687460
tert-butyl 12-[4-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate
CID 170650732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 14-[4-[(4-sulfamoylphenyl)methoxy]phenyl]tetradec-13-ynoate?
The IUPAC name of tert-butyl 14-[4-[(4-sulfamoylphenyl)methoxy]phenyl]tetradec-13-ynoate (CID 177304664) is tert-butyl 14-[4-[(4-sulfamoylphenyl)methoxy]phenyl]tetradec-13-ynoate.
What is the SMILES notation for tert-butyl 14-[4-[(4-sulfamoylphenyl)methoxy]phenyl]tetradec-13-ynoate?
The canonical SMILES for tert-butyl 14-[4-[(4-sulfamoylphenyl)methoxy]phenyl]tetradec-13-ynoate is CC(C)(C)OC(=O)CCCCCCCCCCCC#Cc1ccc(OCc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of tert-butyl 14-[4-[(4-sulfamoylphenyl)methoxy]phenyl]tetradec-13-ynoate?
The InChIKey is MOVBCACJTBNNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO5S/c1-31(2,3)37-30(33)16-14-12-10-8-6-4-5-7-9-11-13-15-26-17-21-28(22-18-26)36-25-27-19-23-29(24-20-27)38(32,34)35/h17-24H,4-12,14,16,25H2,1-3H3,(H2,32,34,35).
What are the key properties of tert-butyl 14-[4-[(4-sulfamoylphenyl)methoxy]phenyl]tetradec-13-ynoate?
tert-butyl 14-[4-[(4-sulfamoylphenyl)methoxy]phenyl]tetradec-13-ynoate has a molecular weight of 541.75 g/mol, XLogP of 6.90, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 14-[4-[(4-sulfamoylphenyl)methoxy]phenyl]tetradec-13-ynoate is sourced from PubChem (CID 177304664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).