N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[ethyl(methylsulfonyl)amino]phenoxy]acetamide

C21H28N2O6S — CID 28561063

IUPACN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[ethyl(methylsulfonyl)amino]phenoxy]acetamide
SMILESCCN(c1ccc(OCC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H28N2O6S/c1-6-23(30(5,25)26)17-8-10-18(11-9-17)29-14-21(24)22-15(2)16-7-12-19(27-3)20(13-16)28-4/h7-13,15H,6,14H2,1-5H3,(H,22,24)/t15-/m0/s1
InChIKeySLIFLUJFEAZJPS-HNNXBMFYSA-N
MW436.53 g/mol
LogP2.75
Rot. Bonds10

About N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[ethyl(methylsulfonyl)amino]phenoxy]acetamide

N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[ethyl(methylsulfonyl)amino]phenoxy]acetamide (PubChem CID 28561063) has the molecular formula C21H28N2O6S and a molecular weight of 436.53 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[ethyl(methylsulfonyl)amino]phenoxy]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[ethyl(methylsulfonyl)amino]phenoxy]acetamide
PubChem CID28561063
Molecular FormulaC21H28N2O6S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC NameN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[ethyl(methylsulfonyl)amino]phenoxy]acetamide
SMILESCCN(c1ccc(OCC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H28N2O6S/c1-6-23(30(5,25)26)17-8-10-18(11-9-17)29-14-21(24)22-15(2)16-7-12-19(27-3)20(13-16)28-4/h7-13,15H,6,14H2,1-5H3,(H,22,24)/t15-/m0/s1
InChIKeySLIFLUJFEAZJPS-HNNXBMFYSA-N
XLogP2.75
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 30128720
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 30128717
2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43888474
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 43900448
N-[1-(3-bromophenyl)ethyl]-2-[4-[ethyl(methylsulfonyl)amino]phenoxy]acetamide
CID 43874356
2-[4-[ethyl(methylsulfonyl)amino]phenoxy]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 43906817
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 43916316
2-(4-tert-butylphenoxy)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17329495
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 93487781
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 99959520
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 28633772
2-(3,5-dimethoxyphenoxy)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 92685210

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[ethyl(methylsulfonyl)amino]phenoxy]acetamide?
The IUPAC name of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[ethyl(methylsulfonyl)amino]phenoxy]acetamide (CID 28561063) is N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[ethyl(methylsulfonyl)amino]phenoxy]acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[ethyl(methylsulfonyl)amino]phenoxy]acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[ethyl(methylsulfonyl)amino]phenoxy]acetamide is CCN(c1ccc(OCC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[ethyl(methylsulfonyl)amino]phenoxy]acetamide?
The InChIKey is SLIFLUJFEAZJPS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N2O6S/c1-6-23(30(5,25)26)17-8-10-18(11-9-17)29-14-21(24)22-15(2)16-7-12-19(27-3)20(13-16)28-4/h7-13,15H,6,14H2,1-5H3,(H,22,24)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[ethyl(methylsulfonyl)amino]phenoxy]acetamide?
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[ethyl(methylsulfonyl)amino]phenoxy]acetamide has a molecular weight of 436.53 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[ethyl(methylsulfonyl)amino]phenoxy]acetamide is sourced from PubChem (CID 28561063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).