3-(4-acetamidophenyl)sulfonylimino-2-(3-methylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate

C22H18N4O5S — CID 2324274

IUPAC3-(4-acetamidophenyl)sulfonylimino-2-(3-methylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N=C2C(=O)c3ccccc3C([O-])=C2n2cc[n+](C)c2)cc1
InChIInChI=1S/C22H18N4O5S/c1-14(27)23-15-7-9-16(10-8-15)32(30,31)24-19-20(26-12-11-25(2)13-26)22(29)18-6-4-3-5-17(18)21(19)28/h3-13H,1-2H3,(H-,23,24,27,29)
InChIKeyDBCAVCSMMVDIQU-UHFFFAOYSA-N
MW450.48 g/mol
LogP0.98
Rot. Bonds4

About 3-(4-acetamidophenyl)sulfonylimino-2-(3-methylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate

3-(4-acetamidophenyl)sulfonylimino-2-(3-methylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate (PubChem CID 2324274) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 3-(4-acetamidophenyl)sulfonylimino-2-(3-methylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate.

Molecular Properties

Compound Name3-(4-acetamidophenyl)sulfonylimino-2-(3-methylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate
PubChem CID2324274
Molecular FormulaC22H18N4O5S
Molecular Weight450.48 g/mol
Exact Mass450.10
IUPAC Name3-(4-acetamidophenyl)sulfonylimino-2-(3-methylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N=C2C(=O)c3ccccc3C([O-])=C2n2cc[n+](C)c2)cc1
InChIInChI=1S/C22H18N4O5S/c1-14(27)23-15-7-9-16(10-8-15)32(30,31)24-19-20(26-12-11-25(2)13-26)22(29)18-6-4-3-5-17(18)21(19)28/h3-13H,1-2H3,(H-,23,24,27,29)
InChIKeyDBCAVCSMMVDIQU-UHFFFAOYSA-N
XLogP0.98
TPSA124.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamidophenyl)sulfonylimino-2-(3-methylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate?
The IUPAC name of 3-(4-acetamidophenyl)sulfonylimino-2-(3-methylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate (CID 2324274) is 3-(4-acetamidophenyl)sulfonylimino-2-(3-methylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate.
What is the SMILES notation for 3-(4-acetamidophenyl)sulfonylimino-2-(3-methylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate?
The canonical SMILES for 3-(4-acetamidophenyl)sulfonylimino-2-(3-methylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate is CC(=O)Nc1ccc(S(=O)(=O)N=C2C(=O)c3ccccc3C([O-])=C2n2cc[n+](C)c2)cc1.
What is the InChIKey of 3-(4-acetamidophenyl)sulfonylimino-2-(3-methylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate?
The InChIKey is DBCAVCSMMVDIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S/c1-14(27)23-15-7-9-16(10-8-15)32(30,31)24-19-20(26-12-11-25(2)13-26)22(29)18-6-4-3-5-17(18)21(19)28/h3-13H,1-2H3,(H-,23,24,27,29).
What are the key properties of 3-(4-acetamidophenyl)sulfonylimino-2-(3-methylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate?
3-(4-acetamidophenyl)sulfonylimino-2-(3-methylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate has a molecular weight of 450.48 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamidophenyl)sulfonylimino-2-(3-methylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate is sourced from PubChem (CID 2324274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).