2-(3-acetyl-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide

C18H19N3O6S — CID 2712117

IUPAC2-(3-acetyl-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCC(=O)c1cccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)c1
InChIInChI=1S/C18H19N3O6S/c1-12-16(8-5-9-17(12)21(24)25)19-18(23)11-20(28(3,26)27)15-7-4-6-14(10-15)13(2)22/h4-10H,11H2,1-3H3,(H,19,23)
InChIKeyWIDOZNOGUNGLLW-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.51
Rot. Bonds7

About 2-(3-acetyl-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide

2-(3-acetyl-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 2712117) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-(3-acetyl-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(3-acetyl-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
PubChem CID2712117
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name2-(3-acetyl-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCC(=O)c1cccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)c1
InChIInChI=1S/C18H19N3O6S/c1-12-16(8-5-9-17(12)21(24)25)19-18(23)11-20(28(3,26)27)15-7-4-6-14(10-15)13(2)22/h4-10H,11H2,1-3H3,(H,19,23)
InChIKeyWIDOZNOGUNGLLW-UHFFFAOYSA-N
XLogP2.51
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

methyl 3-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 2970076
2-(3-acetyl-N-methylsulfonylanilino)-N-(2-bromophenyl)acetamide
CID 2962960
2-(3-acetyl-N-methylsulfonylanilino)-N-(2,4-dimethylphenyl)acetamide
CID 113155566
2-(2,4-dichloro-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 2226538
3-(3-acetyl-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)propanamide
CID 113145356
2-(3-acetyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 113155569
2-(3-acetyl-N-methylsulfonylanilino)-N-(2,5-dichlorophenyl)acetamide
CID 5201560
2-(3-acetyl-N-methylsulfonylanilino)-N-tert-butylacetamide
CID 3538765
2-(3-acetyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylphenyl)acetamide
CID 2224672
methyl 3-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 2231397
2-(3-acetyl-N-methylsulfonylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 2973626
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 30270285

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-(3-acetyl-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide (CID 2712117) is 2-(3-acetyl-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(3-acetyl-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-(3-acetyl-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide is CC(=O)c1cccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)c1.
What is the InChIKey of 2-(3-acetyl-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide?
The InChIKey is WIDOZNOGUNGLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-12-16(8-5-9-17(12)21(24)25)19-18(23)11-20(28(3,26)27)15-7-4-6-14(10-15)13(2)22/h4-10H,11H2,1-3H3,(H,19,23).
What are the key properties of 2-(3-acetyl-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide?
2-(3-acetyl-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 405.43 g/mol, XLogP of 2.51, 7 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-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 2712117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).