2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide

C15H15N3O5S — CID 846747

IUPAC2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
SMILESCNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H15N3O5S/c1-16-15(19)11-17(12-6-5-7-13(10-12)18(20)21)24(22,23)14-8-3-2-4-9-14/h2-10H,11H2,1H3,(H,16,19)
InChIKeyQIXAYTISOBMCOR-UHFFFAOYSA-N
MW349.37 g/mol
LogP1.54
Rot. Bonds6

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide (PubChem CID 846747) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
PubChem CID846747
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
SMILESCNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H15N3O5S/c1-16-15(19)11-17(12-6-5-7-13(10-12)18(20)21)24(22,23)14-8-3-2-4-9-14/h2-10H,11H2,1H3,(H,16,19)
InChIKeyQIXAYTISOBMCOR-UHFFFAOYSA-N
XLogP1.54
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.54
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-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 100562533
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 2261978
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-pentan-2-yl]acetamide
CID 2205189
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-phenylethyl)acetamide
CID 5209703
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide
CID 43891787
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylphenyl)acetamide
CID 1118122
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide
CID 1106221
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902163
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-pyridin-3-ylacetamide
CID 23876415
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-ethoxyphenyl)acetamide
CID 1016308
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 30209119
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 1107731

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide (CID 846747) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide is CNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide?
The InChIKey is QIXAYTISOBMCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-16-15(19)11-17(12-6-5-7-13(10-12)18(20)21)24(22,23)14-8-3-2-4-9-14/h2-10H,11H2,1H3,(H,16,19).
What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide?
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide has a molecular weight of 349.37 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide is sourced from PubChem (CID 846747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).