2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide

C18H21N3O7S — CID 1297050

IUPAC2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)cc1OC
InChIInChI=1S/C18H21N3O7S/c1-12-14(6-5-7-15(12)21(23)24)19-18(22)11-20(29(4,25)26)13-8-9-16(27-2)17(10-13)28-3/h5-10H,11H2,1-4H3,(H,19,22)
InChIKeyFLYHQZCSCPHIJO-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.33
Rot. Bonds8

About 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide

2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 1297050) has the molecular formula C18H21N3O7S and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
PubChem CID1297050
Molecular FormulaC18H21N3O7S
Molecular Weight423.45 g/mol
Exact Mass423.11
IUPAC Name2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)cc1OC
InChIInChI=1S/C18H21N3O7S/c1-12-14(6-5-7-15(12)21(23)24)19-18(22)11-20(29(4,25)26)13-8-9-16(27-2)17(10-13)28-3/h5-10H,11H2,1-4H3,(H,19,22)
InChIKeyFLYHQZCSCPHIJO-UHFFFAOYSA-N
XLogP2.33
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide (CID 1297050) is 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide is COc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide?
The InChIKey is FLYHQZCSCPHIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O7S/c1-12-14(6-5-7-15(12)21(23)24)19-18(22)11-20(29(4,25)26)13-8-9-16(27-2)17(10-13)28-3/h5-10H,11H2,1-4H3,(H,19,22).
What are the key properties of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide?
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 423.45 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 1297050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).