N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide

C11H12N2O5S — CID 71423746

IUPACN-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
SMILESC=C(C)C(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5S/c1-8(2)10(14)7-12-19(17,18)11-6-4-3-5-9(11)13(15)16/h3-6,12H,1,7H2,2H3
InChIKeyTUZGDEOTEZDDAV-UHFFFAOYSA-N
MW284.29 g/mol
LogP1.02
Rot. Bonds6

About N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide

N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide (PubChem CID 71423746) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
PubChem CID71423746
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC NameN-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
SMILESC=C(C)C(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5S/c1-8(2)10(14)7-12-19(17,18)11-6-4-3-5-9(11)13(15)16/h3-6,12H,1,7H2,2H3
InChIKeyTUZGDEOTEZDDAV-UHFFFAOYSA-N
XLogP1.02
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-N-phenacylbenzenesulfonamide
CID 12517296
2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616445
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
N'-hydroxy-2-[(2-nitrophenyl)sulfonylamino]ethanimidamide
CID 135248443
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]acetamide
CID 127031219
[(2R)-4-hydroxy-1-[(2-nitrophenyl)sulfonylamino]butan-2-yl] acetate
CID 102137514
N-[(2-fluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 2578365
2-nitro-N-[3-[(2-nitrophenyl)sulfonyl-[2-[(2-nitrophenyl)sulfonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 11104964
N-[2-benzyl-4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2-nitrobenzenesulfonamide
CID 71492229
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 90581942
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide (CID 71423746) is N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide is C=C(C)C(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide?
The InChIKey is TUZGDEOTEZDDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5S/c1-8(2)10(14)7-12-19(17,18)11-6-4-3-5-9(11)13(15)16/h3-6,12H,1,7H2,2H3.
What are the key properties of N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide?
N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide has a molecular weight of 284.29 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 71423746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).