2-(4-tert-butylphenoxy)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]acetamide

C21H27FN2O4S — CID 24784699

IUPAC2-(4-tert-butylphenoxy)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]acetamide
SMILESC[C@@H](NC(=O)COc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H27FN2O4S/c1-14(15-6-11-19(18(22)12-15)24-29(5,26)27)23-20(25)13-28-17-9-7-16(8-10-17)21(2,3)4/h6-12,14,24H,13H2,1-5H3,(H,23,25)/t14-/m1/s1
InChIKeyLLFCILRAOFIEHK-CQSZACIVSA-N
MW422.52 g/mol
LogP3.75
Rot. Bonds7

About 2-(4-tert-butylphenoxy)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]acetamide

2-(4-tert-butylphenoxy)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]acetamide (PubChem CID 24784699) has the molecular formula C21H27FN2O4S and a molecular weight of 422.52 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]acetamide
PubChem CID24784699
Molecular FormulaC21H27FN2O4S
Molecular Weight422.52 g/mol
Exact Mass422.17
IUPAC Name2-(4-tert-butylphenoxy)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]acetamide
SMILESC[C@@H](NC(=O)COc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H27FN2O4S/c1-14(15-6-11-19(18(22)12-15)24-29(5,26)27)23-20(25)13-28-17-9-7-16(8-10-17)21(2,3)4/h6-12,14,24H,13H2,1-5H3,(H,23,25)/t14-/m1/s1
InChIKeyLLFCILRAOFIEHK-CQSZACIVSA-N
XLogP3.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-tert-butyl-2-(3-methylbutoxy)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 137654715
N-[(4-tert-butyl-2-hexoxyphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 137660362
2-(4-tert-Butylphenoxy)-N-((1R)-1-{4-[(methylsulfonyl)amino]phenyl}ethyl)acetamide
CID 11682865
N-[(2-butoxy-4-tert-butylphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 16223645
N-[[4-tert-butyl-2-(2,2-dimethylpropoxy)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 16224038
N-[(4-tert-butyl-2-pentoxyphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 58873578
N-[[4-tert-butyl-2-(2-methylpropoxy)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 67440351
2-(4-tert-butylphenoxy)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide
CID 87803380
2-(4-methylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 1087187
2-{4-[(4-methylphenyl)sulfamoyl]phenoxy}-N-propylacetamide
CID 2219117
2-(2-acetamidophenoxy)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 4883579
N-[2-[4-(methanesulfonamido)phenoxy]ethyl]-N-[2-[4-(methanesulfonamido)phenyl]ethyl]acetamide
CID 10073399

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]acetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]acetamide (CID 24784699) is 2-(4-tert-butylphenoxy)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]acetamide is C[C@@H](NC(=O)COc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]acetamide?
The InChIKey is LLFCILRAOFIEHK-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27FN2O4S/c1-14(15-6-11-19(18(22)12-15)24-29(5,26)27)23-20(25)13-28-17-9-7-16(8-10-17)21(2,3)4/h6-12,14,24H,13H2,1-5H3,(H,23,25)/t14-/m1/s1.
What are the key properties of 2-(4-tert-butylphenoxy)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]acetamide?
2-(4-tert-butylphenoxy)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]acetamide has a molecular weight of 422.52 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]acetamide is sourced from PubChem (CID 24784699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).