2-(2,4-dimethoxyphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide

C19H23N3O7S — CID 41284052

IUPAC2-(2,4-dimethoxyphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
SMILESCOc1ccc(CC(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C19H23N3O7S/c1-28-14-5-4-13(18(11-14)29-2)10-19(23)21-9-8-20-16-7-6-15(30(3,26)27)12-17(16)22(24)25/h4-7,11-12,20H,8-10H2,1-3H3,(H,21,23)
InChIKeyJLTOYWBNNHKRRR-UHFFFAOYSA-N
MW437.47 g/mol
LogP1.79
Rot. Bonds10

About 2-(2,4-dimethoxyphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide

2-(2,4-dimethoxyphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide (PubChem CID 41284052) has the molecular formula C19H23N3O7S and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
PubChem CID41284052
Molecular FormulaC19H23N3O7S
Molecular Weight437.47 g/mol
Exact Mass437.13
IUPAC Name2-(2,4-dimethoxyphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
SMILESCOc1ccc(CC(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C19H23N3O7S/c1-28-14-5-4-13(18(11-14)29-2)10-19(23)21-9-8-20-16-7-6-15(30(3,26)27)12-17(16)22(24)25/h4-7,11-12,20H,8-10H2,1-3H3,(H,21,23)
InChIKeyJLTOYWBNNHKRRR-UHFFFAOYSA-N
XLogP1.79
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278952
2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 27336180
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 46547039
3-(3,4-dichlorophenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide
CID 55607478
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide
CID 41283983
2-methoxy-N-[(2S)-3-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 55934804
2-cyclohexyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 46628552
2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278181
N-(2-acetamidoethyl)-2-(2,4-dimethoxyphenyl)acetamide
CID 30597310
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 55699692
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide
CID 27336137
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide?
The IUPAC name of 2-(2,4-dimethoxyphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide (CID 41284052) is 2-(2,4-dimethoxyphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide is COc1ccc(CC(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide?
The InChIKey is JLTOYWBNNHKRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O7S/c1-28-14-5-4-13(18(11-14)29-2)10-19(23)21-9-8-20-16-7-6-15(30(3,26)27)12-17(16)22(24)25/h4-7,11-12,20H,8-10H2,1-3H3,(H,21,23).
What are the key properties of 2-(2,4-dimethoxyphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide?
2-(2,4-dimethoxyphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide has a molecular weight of 437.47 g/mol, XLogP of 1.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide is sourced from PubChem (CID 41284052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).