tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate

C29H43NO5S — CID 147429719

IUPACtert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate
SMILESCC(C)(CCCCc1ccc(COc2ccc(S(N)(=O)=O)cc2)cc1)CC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H43NO5S/c1-27(2,3)35-26(31)29(6,7)21-28(4,5)19-9-8-10-22-11-13-23(14-12-22)20-34-24-15-17-25(18-16-24)36(30,32)33/h11-18H,8-10,19-21H2,1-7H3,(H2,30,32,33)
InChIKeyDUCABUXXTHGTRX-UHFFFAOYSA-N
MW517.73 g/mol
LogP6.41
Rot. Bonds12

About tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate

tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate (PubChem CID 147429719) has the molecular formula C29H43NO5S and a molecular weight of 517.73 g/mol. Its IUPAC name is tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate.

Molecular Properties

Compound Nametert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate
PubChem CID147429719
Molecular FormulaC29H43NO5S
Molecular Weight517.73 g/mol
Exact Mass517.29
IUPAC Nametert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate
SMILESCC(C)(CCCCc1ccc(COc2ccc(S(N)(=O)=O)cc2)cc1)CC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H43NO5S/c1-27(2,3)35-26(31)29(6,7)21-28(4,5)19-9-8-10-22-11-13-23(14-12-22)20-34-24-15-17-25(18-16-24)36(30,32)33/h11-18H,8-10,19-21H2,1-7H3,(H2,30,32,33)
InChIKeyDUCABUXXTHGTRX-UHFFFAOYSA-N
XLogP6.41
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.73
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-[4-[(4-sulfamoylphenoxy)methyl]phenyl]hex-5-ynoate
CID 162776481
tert-butyl 14-[4-[(4-sulfamoylphenyl)methoxy]phenyl]tetradec-13-ynoate
CID 177304664
tert-butyl 12-[4-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate
CID 170650732
4-[(4-fluorophenyl)methoxy]benzenesulfonamide
CID 43342474
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
2-[[4-[[4-[14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecyl]phenoxy]methyl]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid
CID 170650742
tert-butyl 10-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]dec-9-ynoate
CID 177304673
4-[4-[4-(tert-butylsulfonylmethyl)phenyl]butyl]benzenesulfonamide
CID 157187047
8-(4-sulfamoylphenyl)octanamide
CID 67422603
tert-butyl (2R)-2-amino-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoate
CID 174448640
4-(4-sulfamoylphenyl)butanamide
CID 145476026
4-nonylbenzenesulfonamide
CID 19845394

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate?
The IUPAC name of tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate (CID 147429719) is tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate.
What is the SMILES notation for tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate?
The canonical SMILES for tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate is CC(C)(CCCCc1ccc(COc2ccc(S(N)(=O)=O)cc2)cc1)CC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate?
The InChIKey is DUCABUXXTHGTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO5S/c1-27(2,3)35-26(31)29(6,7)21-28(4,5)19-9-8-10-22-11-13-23(14-12-22)20-34-24-15-17-25(18-16-24)36(30,32)33/h11-18H,8-10,19-21H2,1-7H3,(H2,30,32,33).
What are the key properties of tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate?
tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate has a molecular weight of 517.73 g/mol, XLogP of 6.41, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate is sourced from PubChem (CID 147429719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).