2-[N-(benzenesulfonyl)-3-nitroanilino]-N-propan-2-ylacetamide

C17H19N3O5S — CID 4149143

IUPAC2-[N-(benzenesulfonyl)-3-nitroanilino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H19N3O5S/c1-13(2)18-17(21)12-19(14-7-6-8-15(11-14)20(22)23)26(24,25)16-9-4-3-5-10-16/h3-11,13H,12H2,1-2H3,(H,18,21)
InChIKeyTVJJMNINIACTIA-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.31
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-propan-2-ylacetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-propan-2-ylacetamide (PubChem CID 4149143) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-propan-2-ylacetamide
PubChem CID4149143
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H19N3O5S/c1-13(2)18-17(21)12-19(14-7-6-8-15(11-14)20(22)23)26(24,25)16-9-4-3-5-10-16/h3-11,13H,12H2,1-2H3,(H,18,21)
InChIKeyTVJJMNINIACTIA-UHFFFAOYSA-N
XLogP2.31
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.31
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-(4-bromophenyl)sulfonyl-3-nitroanilino)-N-hydroxyacetamide
CID 168295046
N-(3-{[(2-nitrophenyl)sulfonyl]amino}phenyl)acetamide
CID 556679
N-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide
CID 2883755
N-(4-{[(4-fluoro-3-nitrophenyl)amino]sulfonyl}phenyl)acetamide
CID 1118251
N~2~-[(4-methylphenyl)sulfonyl]-N~1~-(3-nitrophenyl)glycinamide
CID 893116
CB29 (derivative 19)
CID 17560769
2-[Benzenesulfonyl-(3-nitro-phenyl)-amino]-N-(4-methyl-benzyl)-acetamide
CID 1016301
N-(3-fluorophenyl)-N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)glycinamide
CID 1309500
N-[4-(acetylamino)phenyl]-N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)glycinamide
CID 1317768
N~2~-cyclohexyl-N~2~-[(4-methylphenyl)sulfonyl]-N-(3-nitrophenyl)glycinamide
CID 1337443
N-(2,4-difluorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 2174949
N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)-N-(2-phenylethyl)glycinamide
CID 2176116

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-propan-2-ylacetamide (CID 4149143) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-propan-2-ylacetamide is CC(C)NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-propan-2-ylacetamide?
The InChIKey is TVJJMNINIACTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-13(2)18-17(21)12-19(14-7-6-8-15(11-14)20(22)23)26(24,25)16-9-4-3-5-10-16/h3-11,13H,12H2,1-2H3,(H,18,21).
What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-propan-2-ylacetamide?
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-propan-2-ylacetamide has a molecular weight of 377.42 g/mol, XLogP of 2.31, 7 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-propan-2-ylacetamide is sourced from PubChem (CID 4149143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).