4-(5-nitro-1,3-dioxoisoindol-2-yl)benzenesulfonamide

C14H9N3O6S — CID 3133127

IUPAC4-(5-nitro-1,3-dioxoisoindol-2-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C14H9N3O6S/c15-24(22,23)10-4-1-8(2-5-10)16-13(18)11-6-3-9(17(20)21)7-12(11)14(16)19/h1-7H,(H2,15,22,23)
InChIKeyODIGCXXQQQBPBI-UHFFFAOYSA-N
MW347.31 g/mol
LogP1.04
Rot. Bonds3

About 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzenesulfonamide

4-(5-nitro-1,3-dioxoisoindol-2-yl)benzenesulfonamide (PubChem CID 3133127) has the molecular formula C14H9N3O6S and a molecular weight of 347.31 g/mol. Its IUPAC name is 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(5-nitro-1,3-dioxoisoindol-2-yl)benzenesulfonamide
PubChem CID3133127
Molecular FormulaC14H9N3O6S
Molecular Weight347.31 g/mol
Exact Mass347.02
IUPAC Name4-(5-nitro-1,3-dioxoisoindol-2-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C14H9N3O6S/c15-24(22,23)10-4-1-8(2-5-10)16-13(18)11-6-3-9(17(20)21)7-12(11)14(16)19/h1-7H,(H2,15,22,23)
InChIKeyODIGCXXQQQBPBI-UHFFFAOYSA-N
XLogP1.04
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-Dioxo-1,3-dihydro-isoindol-2-YL)-benzenesulfonamide
CID 3586494
4-Nitro-N-phenylphthalimide
CID 762600
5-Nitro-2-phenyl-1,2-benzothiazol-3-one
CID 22416272
E-5-Nitro-3-[[4-(sulfamoyl)phenyl]methylene]-indolin-2-one
CID 52943854
1-[(4-Nitrophenyl)methyl]-2,3-dioxoindole-5-sulfonamide
CID 129218557
1,3-Dioxoisoindolin-2-yl 4-nitrobenzenesulfonate
CID 2173347
Phthalimidomethylsulfone5nndimethylamino
CID 343513
[5-(Dimethylamino)-1,3-dioxo-isoindolin-2-yl] benzenesulfonate
CID 343515
5-(Dimethylamino)-2-((isopropylsulfonyl)oxy)-1H-isoindole-1,3(2H)-dione
CID 364534
[5-(Dimethylamino)-1,3-dioxo-isoindolin-2-yl] 4-nitrobenzenesulfonate
CID 364535
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylacetamide
CID 680996
4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-isopropyl-benzenesulfonamide
CID 815028

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzenesulfonamide?
The IUPAC name of 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzenesulfonamide (CID 3133127) is 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzenesulfonamide is NS(=O)(=O)c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1.
What is the InChIKey of 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzenesulfonamide?
The InChIKey is ODIGCXXQQQBPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O6S/c15-24(22,23)10-4-1-8(2-5-10)16-13(18)11-6-3-9(17(20)21)7-12(11)14(16)19/h1-7H,(H2,15,22,23).
What are the key properties of 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzenesulfonamide?
4-(5-nitro-1,3-dioxoisoindol-2-yl)benzenesulfonamide has a molecular weight of 347.31 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzenesulfonamide is sourced from PubChem (CID 3133127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).