2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione

C18H16N2O6S — CID 69181676

IUPAC2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O6S/c21-17-15-5-1-2-6-16(15)18(22)19(17)11-3-4-12-27(25,26)14-9-7-13(8-10-14)20(23)24/h1-2,5-10H,3-4,11-12H2
InChIKeyHKWFMCFUSSZBRD-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.44
Rot. Bonds7

About 2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione

2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione (PubChem CID 69181676) has the molecular formula C18H16N2O6S and a molecular weight of 388.40 g/mol. Its IUPAC name is 2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione
PubChem CID69181676
Molecular FormulaC18H16N2O6S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Name2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O6S/c21-17-15-5-1-2-6-16(15)18(22)19(17)11-3-4-12-27(25,26)14-9-7-13(8-10-14)20(23)24/h1-2,5-10H,3-4,11-12H2
InChIKeyHKWFMCFUSSZBRD-UHFFFAOYSA-N
XLogP2.44
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione
CID 15349825
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
CID 31981429
2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione
CID 60617693
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
5-(4-nitrophenyl)sulfonylpentan-1-ol
CID 54361734
1-(3-bromopropylsulfonyl)-4-nitrobenzene
CID 43439252
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
2-[5-(2-hydroxy-4-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 154108109
2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 90431397
5-(1,3-dioxoisoindol-2-yl)pentane-1-sulfonyl chloride;thiohydroxylamine
CID 145227537
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione (CID 69181676) is 2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione?
The InChIKey is HKWFMCFUSSZBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6S/c21-17-15-5-1-2-6-16(15)18(22)19(17)11-3-4-12-27(25,26)14-9-7-13(8-10-14)20(23)24/h1-2,5-10H,3-4,11-12H2.
What are the key properties of 2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione?
2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione has a molecular weight of 388.40 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione is sourced from PubChem (CID 69181676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).