8-[4-tert-butyl-3-(methylsulfonylmethoxy)phenyl]octanamide

C20H33NO4S — CID 141063989

IUPAC8-[4-tert-butyl-3-(methylsulfonylmethoxy)phenyl]octanamide
SMILESCC(C)(C)c1ccc(CCCCCCCC(N)=O)cc1OCS(C)(=O)=O
InChIInChI=1S/C20H33NO4S/c1-20(2,3)17-13-12-16(14-18(17)25-15-26(4,23)24)10-8-6-5-7-9-11-19(21)22/h12-14H,5-11,15H2,1-4H3,(H2,21,22)
InChIKeyIAGUECBFUAVIMA-UHFFFAOYSA-N
MW383.55 g/mol
LogP3.73
Rot. Bonds11

About 8-[4-tert-butyl-3-(methylsulfonylmethoxy)phenyl]octanamide

8-[4-tert-butyl-3-(methylsulfonylmethoxy)phenyl]octanamide (PubChem CID 141063989) has the molecular formula C20H33NO4S and a molecular weight of 383.55 g/mol. Its IUPAC name is 8-[4-tert-butyl-3-(methylsulfonylmethoxy)phenyl]octanamide.

Molecular Properties

Compound Name8-[4-tert-butyl-3-(methylsulfonylmethoxy)phenyl]octanamide
PubChem CID141063989
Molecular FormulaC20H33NO4S
Molecular Weight383.55 g/mol
Exact Mass383.21
IUPAC Name8-[4-tert-butyl-3-(methylsulfonylmethoxy)phenyl]octanamide
SMILESCC(C)(C)c1ccc(CCCCCCCC(N)=O)cc1OCS(C)(=O)=O
InChIInChI=1S/C20H33NO4S/c1-20(2,3)17-13-12-16(14-18(17)25-15-26(4,23)24)10-8-6-5-7-9-11-19(21)22/h12-14H,5-11,15H2,1-4H3,(H2,21,22)
InChIKeyIAGUECBFUAVIMA-UHFFFAOYSA-N
XLogP3.73
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.55
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide
CID 66765992
5-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 66838422
28-[3-(28-amino-28-oxooctacosyl)phenyl]octacosanamide
CID 139913046
4-(4-tert-butylphenyl)butanamide
CID 20619639
2-(3-butoxy-4-tert-butylphenyl)ethanol
CID 89492931
6-(3-aminophenyl)hexanamide
CID 121009137
8-(4-sulfamoylphenyl)octanamide
CID 67422603
6-(2-methylsulfonylpyrimidin-5-yl)hexanamide
CID 175811945
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
3-(3-hydroxy-4-methylsulfonylphenyl)propanamide
CID 68518309
5-(4-methoxyphenyl)pentanamide
CID 134389506
4-(4-methylsulfonylphenyl)butanamide
CID 66848825

Frequently Asked Questions

What is the IUPAC name of 8-[4-tert-butyl-3-(methylsulfonylmethoxy)phenyl]octanamide?
The IUPAC name of 8-[4-tert-butyl-3-(methylsulfonylmethoxy)phenyl]octanamide (CID 141063989) is 8-[4-tert-butyl-3-(methylsulfonylmethoxy)phenyl]octanamide.
What is the SMILES notation for 8-[4-tert-butyl-3-(methylsulfonylmethoxy)phenyl]octanamide?
The canonical SMILES for 8-[4-tert-butyl-3-(methylsulfonylmethoxy)phenyl]octanamide is CC(C)(C)c1ccc(CCCCCCCC(N)=O)cc1OCS(C)(=O)=O.
What is the InChIKey of 8-[4-tert-butyl-3-(methylsulfonylmethoxy)phenyl]octanamide?
The InChIKey is IAGUECBFUAVIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4S/c1-20(2,3)17-13-12-16(14-18(17)25-15-26(4,23)24)10-8-6-5-7-9-11-19(21)22/h12-14H,5-11,15H2,1-4H3,(H2,21,22).
What are the key properties of 8-[4-tert-butyl-3-(methylsulfonylmethoxy)phenyl]octanamide?
8-[4-tert-butyl-3-(methylsulfonylmethoxy)phenyl]octanamide has a molecular weight of 383.55 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-tert-butyl-3-(methylsulfonylmethoxy)phenyl]octanamide is sourced from PubChem (CID 141063989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).