N-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide

C18H21N3O5S — CID 2948916

IUPACN-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C18H21N3O5S/c1-12-6-5-7-16(14(12)3)19-18(22)11-20(27(4,25)26)17-10-15(21(23)24)9-8-13(17)2/h5-10H,11H2,1-4H3,(H,19,22)
InChIKeyUGNLKMGADOOLLV-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.92
Rot. Bonds6

About N-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide

N-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide (PubChem CID 2948916) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
PubChem CID2948916
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC NameN-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C18H21N3O5S/c1-12-6-5-7-16(14(12)3)19-18(22)11-20(27(4,25)26)17-10-15(21(23)24)9-8-13(17)2/h5-10H,11H2,1-4H3,(H,19,22)
InChIKeyUGNLKMGADOOLLV-UHFFFAOYSA-N
XLogP2.92
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide
CID 53282470
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)acetamide
CID 3383232
N-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280872
N-(4-iodophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 2199663
N-[2-(azepane-1-carbonyl)phenyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 19061705
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 19061940
2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 9288076
2-(2-methyl-N-methylsulfonylanilino)-N-(4-nitrophenyl)acetamide
CID 2874689
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)acetamide
CID 113154012
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 126131361
2-(4-bromo-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
CID 21372849
N-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280945

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide (CID 2948916) is N-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide is Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1cccc(C)c1C)S(C)(=O)=O.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
The InChIKey is UGNLKMGADOOLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-12-6-5-7-16(14(12)3)19-18(22)11-20(27(4,25)26)17-10-15(21(23)24)9-8-13(17)2/h5-10H,11H2,1-4H3,(H,19,22).
What are the key properties of N-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
N-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide has a molecular weight of 391.45 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide is sourced from PubChem (CID 2948916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).