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

C17H19N3O5S — CID 126035156

IUPACN-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCc1cc(C)cc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1
InChIInChI=1S/C17H19N3O5S/c1-12-7-13(2)9-14(8-12)18-17(21)11-19(26(3,24)25)15-5-4-6-16(10-15)20(22)23/h4-10H,11H2,1-3H3,(H,18,21)
InChIKeyQVYDFKKSHDCDGR-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.62
Rot. Bonds6

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

N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide (PubChem CID 126035156) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
PubChem CID126035156
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC NameN-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCc1cc(C)cc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1
InChIInChI=1S/C17H19N3O5S/c1-12-7-13(2)9-14(8-12)18-17(21)11-19(26(3,24)25)15-5-4-6-16(10-15)20(22)23/h4-10H,11H2,1-3H3,(H,18,21)
InChIKeyQVYDFKKSHDCDGR-UHFFFAOYSA-N
XLogP2.62
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.62
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'}

Analyze N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide
CID 1311836
N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1317768
N-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126274559
2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide
CID 1309445
N-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126032440
N-(4-ethoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1290835
methyl 2-chloro-5-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate
CID 2209943
N-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1303570
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-nitrophenyl)acetamide
CID 1263616
methyl 4-chloro-3-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate
CID 21371778
2-(N-methylsulfonyl-3-nitroanilino)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 28564287
N-[2-(4-methylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 30230420

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide (CID 126035156) is N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide is Cc1cc(C)cc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The InChIKey is QVYDFKKSHDCDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-12-7-13(2)9-14(8-12)18-17(21)11-19(26(3,24)25)15-5-4-6-16(10-15)20(22)23/h4-10H,11H2,1-3H3,(H,18,21).
What are the key properties of N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide has a molecular weight of 377.42 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide is sourced from PubChem (CID 126035156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).