N-[2-(2,4-dioxo-1-pyridinyl)ethyl]-2-nitrobenzenesulfonamide

C13H13N3O6S — CID 161313556

IUPACN-[2-(2,4-dioxo-1-pyridinyl)ethyl]-2-nitrobenzenesulfonamide
SMILESO=C1C=CN(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])C(=O)C1
InChIInChI=1S/C13H13N3O6S/c17-10-5-7-15(13(18)9-10)8-6-14-23(21,22)12-4-2-1-3-11(12)16(19)20/h1-5,7,14H,6,8-9H2
InChIKeyVJFAELRURKLUQY-UHFFFAOYSA-N
MW339.33 g/mol
LogP0.19
Rot. Bonds6

About N-[2-(2,4-dioxo-1-pyridinyl)ethyl]-2-nitrobenzenesulfonamide

N-[2-(2,4-dioxo-1-pyridinyl)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 161313556) has the molecular formula C13H13N3O6S and a molecular weight of 339.33 g/mol. Its IUPAC name is N-[2-(2,4-dioxo-1-pyridinyl)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,4-dioxo-1-pyridinyl)ethyl]-2-nitrobenzenesulfonamide
PubChem CID161313556
Molecular FormulaC13H13N3O6S
Molecular Weight339.33 g/mol
Exact Mass339.05
IUPAC NameN-[2-(2,4-dioxo-1-pyridinyl)ethyl]-2-nitrobenzenesulfonamide
SMILESO=C1C=CN(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])C(=O)C1
InChIInChI=1S/C13H13N3O6S/c17-10-5-7-15(13(18)9-10)8-6-14-23(21,22)12-4-2-1-3-11(12)16(19)20/h1-5,7,14H,6,8-9H2
InChIKeyVJFAELRURKLUQY-UHFFFAOYSA-N
XLogP0.19
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
2-nitro-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzenesulfonamide
CID 715060
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-nitrobenzenesulfonamide
CID 34108850
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
2-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 141085915
N-[2-(ethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 119973415
2-nitro-N-(2-phenoxyethyl)benzenesulfonamide
CID 2302768
2-nitro-N-[2-[6-[2-[(2-nitrophenyl)sulfonylamino]ethyl]-2-pyridinyl]ethyl]benzenesulfonamide
CID 22506600
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
3-amino-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]propanamide;hydrochloride
CID 119329222
N-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide
CID 171743231
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-nitrobenzenesulfonamide
CID 42267812

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dioxo-1-pyridinyl)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(2,4-dioxo-1-pyridinyl)ethyl]-2-nitrobenzenesulfonamide (CID 161313556) is N-[2-(2,4-dioxo-1-pyridinyl)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(2,4-dioxo-1-pyridinyl)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(2,4-dioxo-1-pyridinyl)ethyl]-2-nitrobenzenesulfonamide is O=C1C=CN(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])C(=O)C1.
What is the InChIKey of N-[2-(2,4-dioxo-1-pyridinyl)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is VJFAELRURKLUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O6S/c17-10-5-7-15(13(18)9-10)8-6-14-23(21,22)12-4-2-1-3-11(12)16(19)20/h1-5,7,14H,6,8-9H2.
What are the key properties of N-[2-(2,4-dioxo-1-pyridinyl)ethyl]-2-nitrobenzenesulfonamide?
N-[2-(2,4-dioxo-1-pyridinyl)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 339.33 g/mol, XLogP of 0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dioxo-1-pyridinyl)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 161313556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).