4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzenesulfonamide

C15H11N3O5S — CID 52943854

IUPAC4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C15H11N3O5S/c16-24(22,23)11-4-1-9(2-5-11)7-13-12-8-10(18(20)21)3-6-14(12)17-15(13)19/h1-8H,(H,17,19)(H2,16,22,23)/b13-7+
InChIKeyFNXWBQDDYCIBFS-NTUHNPAUSA-N
MW345.34 g/mol
LogP1.73
Rot. Bonds3

About 4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzenesulfonamide

4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzenesulfonamide (PubChem CID 52943854) has the molecular formula C15H11N3O5S and a molecular weight of 345.34 g/mol. Its IUPAC name is 4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzenesulfonamide
PubChem CID52943854
Molecular FormulaC15H11N3O5S
Molecular Weight345.34 g/mol
Exact Mass345.04
IUPAC Name4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C15H11N3O5S/c16-24(22,23)11-4-1-9(2-5-11)7-13-12-8-10(18(20)21)3-6-14(12)17-15(13)19/h1-8H,(H,17,19)(H2,16,22,23)/b13-7+
InChIKeyFNXWBQDDYCIBFS-NTUHNPAUSA-N
XLogP1.73
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzenesulfonamide?
The IUPAC name of 4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzenesulfonamide (CID 52943854) is 4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzenesulfonamide?
The canonical SMILES for 4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of 4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzenesulfonamide?
The InChIKey is FNXWBQDDYCIBFS-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H11N3O5S/c16-24(22,23)11-4-1-9(2-5-11)7-13-12-8-10(18(20)21)3-6-14(12)17-15(13)19/h1-8H,(H,17,19)(H2,16,22,23)/b13-7+.
What are the key properties of 4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzenesulfonamide?
4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzenesulfonamide has a molecular weight of 345.34 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzenesulfonamide is sourced from PubChem (CID 52943854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).