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

C15H11N3O6S — CID 71602537

IUPAC4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C15H11N3O6S/c16-25(23,24)11-4-1-9(2-5-11)8-17-14(19)12-6-3-10(18(21)22)7-13(12)15(17)20/h1-7H,8H2,(H2,16,23,24)
InChIKeyTYCSMGJLSZYOCY-UHFFFAOYSA-N
MW361.34 g/mol
LogP1.04
Rot. Bonds4

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

4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide (PubChem CID 71602537) has the molecular formula C15H11N3O6S and a molecular weight of 361.34 g/mol. Its IUPAC name is 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
PubChem CID71602537
Molecular FormulaC15H11N3O6S
Molecular Weight361.34 g/mol
Exact Mass361.04
IUPAC Name4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C15H11N3O6S/c16-25(23,24)11-4-1-9(2-5-11)8-17-14(19)12-6-3-10(18(21)22)7-13(12)15(17)20/h1-7H,8H2,(H2,16,23,24)
InChIKeyTYCSMGJLSZYOCY-UHFFFAOYSA-N
XLogP1.04
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
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-Nitro-N-methylphthalimide
CID 92321
2-Benzyl-6-nitro-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 620237
2-Butyl-5-nitro-1H-isoindole-1,3(2H)-dione
CID 93297
2-[(2-Nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2952488
2-(4-Nitrobenzyl)isoindole-1,3-dione
CID 270867
2-(2-(1-Benzylpiperidin-4-yl)ethyl)-5-nitroisoindoline-1,3-dione
CID 3087084
N-[3-(3-nitro-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]benzenesulfonamide
CID 57521912
N-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-5-yl)benzenesulfonamide
CID 164938565
1,3-Dioxoisoindolin-2-yl 4-nitrobenzenesulfonate
CID 2173347
[5-(Dimethylamino)-1,3-dioxo-isoindolin-2-yl] benzenesulfonate
CID 343515
[5-(Dimethylamino)-1,3-dioxo-isoindolin-2-yl] 4-nitrobenzenesulfonate
CID 364535
2-[(4-Nitrophenyl)methyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 2089779

Frequently Asked Questions

What is the IUPAC name of 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide (CID 71602537) is 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1.
What is the InChIKey of 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide?
The InChIKey is TYCSMGJLSZYOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O6S/c16-25(23,24)11-4-1-9(2-5-11)8-17-14(19)12-6-3-10(18(21)22)7-13(12)15(17)20/h1-7H,8H2,(H2,16,23,24).
What are the key properties of 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide?
4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide has a molecular weight of 361.34 g/mol, XLogP of 1.04, 4 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)methyl]benzenesulfonamide is sourced from PubChem (CID 71602537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).