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

C21H28N2O7S — CID 2279376

IUPAC2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOC1=C(C=C(C=C1)CCNC(=O)CN(C2=CC(=C(C=C2)OC)OC)S(=O)(=O)C)OC
InChIInChI=1S/C21H28N2O7S/c1-27-17-8-6-15(12-19(17)29-3)10-11-22-21(24)14-23(31(5,25)26)16-7-9-18(28-2)20(13-16)30-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)
InChIKeyRNJZHQPNQLORIH-UHFFFAOYSA-N
MW452.50 g/mol
LogP2.30
Rot. Bonds11

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

2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 2279376) has the molecular formula C21H28N2O7S and a molecular weight of 452.50 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID2279376
Molecular FormulaC21H28N2O7S
Molecular Weight452.50 g/mol
Exact Mass452.16
IUPAC Name2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOC1=C(C=C(C=C1)CCNC(=O)CN(C2=CC(=C(C=C2)OC)OC)S(=O)(=O)C)OC
InChIInChI=1S/C21H28N2O7S/c1-27-17-8-6-15(12-19(17)29-3)10-11-22-21(24)14-23(31(5,25)26)16-7-9-18(28-2)20(13-16)30-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)
InChIKeyRNJZHQPNQLORIH-UHFFFAOYSA-N
XLogP2.30
TPSA112.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity655

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-((2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl) amino)-N-phenylacetamide (HWL-892)
CID 86766187
N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-N'-(2-phenylethyl)ethane-1,2-diamide
CID 3154023
N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]cyclohexanecarboxamide
CID 4787569
5-(3,4-Dimethoxy-phenyl)-1-phenyl-3-phenylamino-1,5-dihydro-pyrrol-2-one
CID 3730284
2-(6,7-dimethoxy-2-oxo-3-((phenylamino)methyl)quinolin-1(2H)-yl)-N-(4-ethylphenyl)acetamide
CID 16023223
US12194050, Example 9
CID 17253726
5-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-2H-1,2,6-thiadiazine-3-carboxamide 1,1-dioxide
CID 17253733
N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[(methylsulfonyl)phenylamino]propanami de
CID 3151136
2-[Methanesulfonyl-(3-methoxy-phenyl)-amino]-N-(4-methoxy-benzyl)-acetamide
CID 645309
N-Benzo[1,3]dioxol-5-yl-2-(methanesulfonyl-phenyl-amino)-acetamide
CID 645332
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-N-[(1,1-dimethyl-propylcarbamoyl)-methyl]-2-(toluene-4-sulfonylamino)-acetamide
CID 645581
2-[benzyl(methylsulfonyl)amino]-N-(3-methoxyphenyl)acetamide
CID 838544

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 2279376) is 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COC1=C(C=C(C=C1)CCNC(=O)CN(C2=CC(=C(C=C2)OC)OC)S(=O)(=O)C)OC.
What is the InChIKey of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is RNJZHQPNQLORIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O7S/c1-27-17-8-6-15(12-19(17)29-3)10-11-22-21(24)14-23(31(5,25)26)16-7-9-18(28-2)20(13-16)30-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24).
What are the key properties of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 452.50 g/mol, XLogP of 2.30, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 2279376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).