2-[4-[(4-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide

C25H27FN2O5S — CID 30130551

IUPAC2-[4-[(4-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc([C@@H](C)NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H27FN2O5S/c1-18(20-6-12-23(32-2)13-7-20)27-25(29)17-33-24-14-10-22(11-15-24)28(34(3,30)31)16-19-4-8-21(26)9-5-19/h4-15,18H,16-17H2,1-3H3,(H,27,29)/t18-/m1/s1
InChIKeyLYRJSMZTOGFCKN-GOSISDBHSA-N
MW486.57 g/mol
LogP4.06
Rot. Bonds10

About 2-[4-[(4-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide

2-[4-[(4-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 30130551) has the molecular formula C25H27FN2O5S and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
PubChem CID30130551
Molecular FormulaC25H27FN2O5S
Molecular Weight486.57 g/mol
Exact Mass486.16
IUPAC Name2-[4-[(4-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc([C@@H](C)NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H27FN2O5S/c1-18(20-6-12-23(32-2)13-7-20)27-25(29)17-33-24-14-10-22(11-15-24)28(34(3,30)31)16-19-4-8-21(26)9-5-19/h4-15,18H,16-17H2,1-3H3,(H,27,29)/t18-/m1/s1
InChIKeyLYRJSMZTOGFCKN-GOSISDBHSA-N
XLogP4.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43888473
2-[4-[(4-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-propan-2-ylacetamide
CID 30130081
2-[4-[(4-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30463931
N-[1-(4-fluorophenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 43906829
2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43888474
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 30128712
2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(1-phenylethyl)acetamide
CID 43888656
4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53286904
2-(4-ethylphenoxy)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 26561037
N-[1-(4-fluorophenyl)ethyl]-2-[4-(hydroxymethyl)phenoxy]acetamide
CID 110876946
2-(4-ethylphenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 26561038
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 2713156

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide (CID 30130551) is 2-[4-[(4-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide is COc1ccc([C@@H](C)NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is LYRJSMZTOGFCKN-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27FN2O5S/c1-18(20-6-12-23(32-2)13-7-20)27-25(29)17-33-24-14-10-22(11-15-24)28(34(3,30)31)16-19-4-8-21(26)9-5-19/h4-15,18H,16-17H2,1-3H3,(H,27,29)/t18-/m1/s1.
What are the key properties of 2-[4-[(4-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide?
2-[4-[(4-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 486.57 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 30130551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).