N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide

C21H28N2O5S — CID 46763358

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(C(C)NC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C21H28N2O5S/c1-14-7-9-18(11-15(14)2)23(29(6,25)26)13-21(24)22-16(3)17-8-10-19(27-4)20(12-17)28-5/h7-12,16H,13H2,1-6H3,(H,22,24)
InChIKeyXZVGYZCFTAZASU-UHFFFAOYSA-N
MW420.53 g/mol
LogP2.96
Rot. Bonds8

About N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide

N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide (PubChem CID 46763358) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
PubChem CID46763358
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(C(C)NC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C21H28N2O5S/c1-14-7-9-18(11-15(14)2)23(29(6,25)26)13-21(24)22-16(3)17-8-10-19(27-4)20(12-17)28-5/h7-12,16H,13H2,1-6H3,(H,22,24)
InChIKeyXZVGYZCFTAZASU-UHFFFAOYSA-N
XLogP2.96
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 99959520
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94016440
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 92681167
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 28635578
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 93487781
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 43916316
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43895591
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 28573775
2-(3-acetyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43904897
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide
CID 75627878
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 43900448
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188156

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide (CID 46763358) is N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide is COc1ccc(C(C)NC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide?
The InChIKey is XZVGYZCFTAZASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-14-7-9-18(11-15(14)2)23(29(6,25)26)13-21(24)22-16(3)17-8-10-19(27-4)20(12-17)28-5/h7-12,16H,13H2,1-6H3,(H,22,24).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide?
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide has a molecular weight of 420.53 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 46763358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).