[1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 4-nitrobenzenesulfonate

C25H15N3O7S — CID 3618072

IUPAC[1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 4-nitrobenzenesulfonate
SMILESO=C1c2ccccc2C(=O)N1N=Cc1c(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc2ccccc12
InChIInChI=1S/C25H15N3O7S/c29-24-20-7-3-4-8-21(20)25(30)27(24)26-15-22-19-6-2-1-5-16(19)9-14-23(22)35-36(33,34)18-12-10-17(11-13-18)28(31)32/h1-15H
InChIKeyLIPWNZLOVNHNRC-UHFFFAOYSA-N
MW501.48 g/mol
LogP4.15
Rot. Bonds6

About [1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 4-nitrobenzenesulfonate

[1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 4-nitrobenzenesulfonate (PubChem CID 3618072) has the molecular formula C25H15N3O7S and a molecular weight of 501.48 g/mol. Its IUPAC name is [1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 4-nitrobenzenesulfonate
PubChem CID3618072
Molecular FormulaC25H15N3O7S
Molecular Weight501.48 g/mol
Exact Mass501.06
IUPAC Name[1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 4-nitrobenzenesulfonate
SMILESO=C1c2ccccc2C(=O)N1N=Cc1c(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc2ccccc12
InChIInChI=1S/C25H15N3O7S/c29-24-20-7-3-4-8-21(20)25(30)27(24)26-15-22-19-6-2-1-5-16(19)9-14-23(22)35-36(33,34)18-12-10-17(11-13-18)28(31)32/h1-15H
InChIKeyLIPWNZLOVNHNRC-UHFFFAOYSA-N
XLogP4.15
TPSA136.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 4-nitrobenzenesulfonate?
The IUPAC name of [1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 4-nitrobenzenesulfonate (CID 3618072) is [1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 4-nitrobenzenesulfonate?
The canonical SMILES for [1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 4-nitrobenzenesulfonate is O=C1c2ccccc2C(=O)N1N=Cc1c(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc2ccccc12.
What is the InChIKey of [1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 4-nitrobenzenesulfonate?
The InChIKey is LIPWNZLOVNHNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N3O7S/c29-24-20-7-3-4-8-21(20)25(30)27(24)26-15-22-19-6-2-1-5-16(19)9-14-23(22)35-36(33,34)18-12-10-17(11-13-18)28(31)32/h1-15H.
What are the key properties of [1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 4-nitrobenzenesulfonate?
[1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 4-nitrobenzenesulfonate has a molecular weight of 501.48 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 3618072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).