N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide

C15H14N2O5S — CID 59106656

IUPACN-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide
SMILESO=CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O5S/c18-11-10-16(12-13-6-2-1-3-7-13)23(21,22)15-9-5-4-8-14(15)17(19)20/h1-9,11H,10,12H2
InChIKeyXQTIYCIAJRXWEM-UHFFFAOYSA-N
MW334.35 g/mol
LogP1.98
Rot. Bonds7

About N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide

N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide (PubChem CID 59106656) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide
PubChem CID59106656
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC NameN-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide
SMILESO=CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O5S/c18-11-10-16(12-13-6-2-1-3-7-13)23(21,22)15-9-5-4-8-14(15)17(19)20/h1-9,11H,10,12H2
InChIKeyXQTIYCIAJRXWEM-UHFFFAOYSA-N
XLogP1.98
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

N-benzyl-N-(2-nitrophenyl)sulfonylacetamide
CID 101350164
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 70293509
N-benzyl-N-(2-methyl-3-nitrosopentyl)-2-nitrobenzenesulfonamide;cyclobutane;ethane
CID 142108447
N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide
CID 120664211
(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 10500709
N-benzyl-2-nitro-N-[(2R)-1-phenylbut-3-en-2-yl]benzenesulfonamide
CID 101036600
2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid
CID 178134973
N-benzyl-2-nitro-N-pyridin-2-ylbenzenesulfonamide
CID 3534369
N-(3-bromopropyl)-2-nitro-N-(3-phenylpropyl)benzenesulfonamide
CID 23110493
N-hydroxy-2-[(4-nitrophenyl)methyl-(2-nitrophenyl)sulfonylamino]acetamide
CID 10573603
N-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 11047095
N-benzyl-2-nitro-N-(1-phenoxypropan-2-yl)benzenesulfonamide
CID 141311472

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide?
The IUPAC name of N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide (CID 59106656) is N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide?
The canonical SMILES for N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide is O=CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide?
The InChIKey is XQTIYCIAJRXWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c18-11-10-16(12-13-6-2-1-3-7-13)23(21,22)15-9-5-4-8-14(15)17(19)20/h1-9,11H,10,12H2.
What are the key properties of N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide?
N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide has a molecular weight of 334.35 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide is sourced from PubChem (CID 59106656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).