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

C21H26N2O6S — CID 43904897

IUPAC2-(3-acetyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C21H26N2O6S/c1-14(16-9-10-19(28-3)20(12-16)29-4)22-21(25)13-23(30(5,26)27)18-8-6-7-17(11-18)15(2)24/h6-12,14H,13H2,1-5H3,(H,22,25)
InChIKeyCBLUVDMDQLLZDK-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.55
Rot. Bonds9

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

2-(3-acetyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 43904897) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-(3-acetyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-acetyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID43904897
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name2-(3-acetyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C21H26N2O6S/c1-14(16-9-10-19(28-3)20(12-16)29-4)22-21(25)13-23(30(5,26)27)18-8-6-7-17(11-18)15(2)24/h6-12,14H,13H2,1-5H3,(H,22,25)
InChIKeyCBLUVDMDQLLZDK-UHFFFAOYSA-N
XLogP2.55
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 28573775
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 92681167
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 46763358
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-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 99959520
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 43904621
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 43916316
2-(2,3-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 94019199
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(2-ethyl-N-methylsulfonylanilino)acetamide
CID 30388896
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188156
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 43900448

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(3-acetyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 43904897) is 2-(3-acetyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3-acetyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3-acetyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(C(C)NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)cc1OC.
What is the InChIKey of 2-(3-acetyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is CBLUVDMDQLLZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-14(16-9-10-19(28-3)20(12-16)29-4)22-21(25)13-23(30(5,26)27)18-8-6-7-17(11-18)15(2)24/h6-12,14H,13H2,1-5H3,(H,22,25).
What are the key properties of 2-(3-acetyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-(3-acetyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 434.51 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 43904897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).