2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide

C14H14N4O5S — CID 1309445

IUPAC2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N4O5S/c1-24(22,23)17(12-5-2-6-13(8-12)18(20)21)10-14(19)16-11-4-3-7-15-9-11/h2-9H,10H2,1H3,(H,16,19)
InChIKeyCKPZVWRTWSRFLA-UHFFFAOYSA-N
MW350.36 g/mol
LogP1.39
Rot. Bonds6

About 2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide

2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide (PubChem CID 1309445) has the molecular formula C14H14N4O5S and a molecular weight of 350.36 g/mol. Its IUPAC name is 2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide
PubChem CID1309445
Molecular FormulaC14H14N4O5S
Molecular Weight350.36 g/mol
Exact Mass350.07
IUPAC Name2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N4O5S/c1-24(22,23)17(12-5-2-6-13(8-12)18(20)21)10-14(19)16-11-4-3-7-15-9-11/h2-9H,10H2,1H3,(H,16,19)
InChIKeyCKPZVWRTWSRFLA-UHFFFAOYSA-N
XLogP1.39
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 51.39
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

2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide
CID 1306878
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-pyridin-3-ylacetamide
CID 23876415
2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide
CID 1311836
N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1317768
N-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126032440
N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126035156
N-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126274559
N-(4-ethoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1290835
2-(N-methylsulfonyl-3-nitroanilino)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 28564287
methyl 2-chloro-5-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate
CID 2209943
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-nitrophenyl)acetamide
CID 1263616
2-(3-fluoro-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide
CID 38014764

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide?
The IUPAC name of 2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide (CID 1309445) is 2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide is CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide?
The InChIKey is CKPZVWRTWSRFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5S/c1-24(22,23)17(12-5-2-6-13(8-12)18(20)21)10-14(19)16-11-4-3-7-15-9-11/h2-9H,10H2,1H3,(H,16,19).
What are the key properties of 2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide?
2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide has a molecular weight of 350.36 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide is sourced from PubChem (CID 1309445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).