(4E)-4-[(3-aminophenyl)sulfonylhydrazinylidene]-1-methyl-2-phenylquinoline-6-sulfonyl fluoride

C22H19FN4O4S2 — CID 6172474

IUPAC(4E)-4-[(3-aminophenyl)sulfonylhydrazinylidene]-1-methyl-2-phenylquinoline-6-sulfonyl fluoride
SMILESCn1c(-c2ccccc2)c/c(=N\NS(=O)(=O)c2cccc(N)c2)c2cc(S(=O)(=O)F)ccc21
InChIInChI=1S/C22H19FN4O4S2/c1-27-21-11-10-17(32(23,28)29)13-19(21)20(14-22(27)15-6-3-2-4-7-15)25-26-33(30,31)18-9-5-8-16(24)12-18/h2-14,26H,24H2,1H3/b25-20+
InChIKeyOIWKMOVBRBYADH-LKUDQCMESA-N
MW486.55 g/mol
LogP2.88
Rot. Bonds5

About (4E)-4-[(3-aminophenyl)sulfonylhydrazinylidene]-1-methyl-2-phenylquinoline-6-sulfonyl fluoride

(4E)-4-[(3-aminophenyl)sulfonylhydrazinylidene]-1-methyl-2-phenylquinoline-6-sulfonyl fluoride (PubChem CID 6172474) has the molecular formula C22H19FN4O4S2 and a molecular weight of 486.55 g/mol. Its IUPAC name is (4E)-4-[(3-aminophenyl)sulfonylhydrazinylidene]-1-methyl-2-phenylquinoline-6-sulfonyl fluoride.

Molecular Properties

Compound Name(4E)-4-[(3-aminophenyl)sulfonylhydrazinylidene]-1-methyl-2-phenylquinoline-6-sulfonyl fluoride
PubChem CID6172474
Molecular FormulaC22H19FN4O4S2
Molecular Weight486.55 g/mol
Exact Mass486.08
IUPAC Name(4E)-4-[(3-aminophenyl)sulfonylhydrazinylidene]-1-methyl-2-phenylquinoline-6-sulfonyl fluoride
SMILESCn1c(-c2ccccc2)c/c(=N\NS(=O)(=O)c2cccc(N)c2)c2cc(S(=O)(=O)F)ccc21
InChIInChI=1S/C22H19FN4O4S2/c1-27-21-11-10-17(32(23,28)29)13-19(21)20(14-22(27)15-6-3-2-4-7-15)25-26-33(30,31)18-9-5-8-16(24)12-18/h2-14,26H,24H2,1H3/b25-20+
InChIKeyOIWKMOVBRBYADH-LKUDQCMESA-N
XLogP2.88
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-aminophenyl)sulfonylhydrazinylidene]-1-methyl-2-phenylquinoline-6-sulfonyl fluoride?
The IUPAC name of (4E)-4-[(3-aminophenyl)sulfonylhydrazinylidene]-1-methyl-2-phenylquinoline-6-sulfonyl fluoride (CID 6172474) is (4E)-4-[(3-aminophenyl)sulfonylhydrazinylidene]-1-methyl-2-phenylquinoline-6-sulfonyl fluoride.
What is the SMILES notation for (4E)-4-[(3-aminophenyl)sulfonylhydrazinylidene]-1-methyl-2-phenylquinoline-6-sulfonyl fluoride?
The canonical SMILES for (4E)-4-[(3-aminophenyl)sulfonylhydrazinylidene]-1-methyl-2-phenylquinoline-6-sulfonyl fluoride is Cn1c(-c2ccccc2)c/c(=N\NS(=O)(=O)c2cccc(N)c2)c2cc(S(=O)(=O)F)ccc21.
What is the InChIKey of (4E)-4-[(3-aminophenyl)sulfonylhydrazinylidene]-1-methyl-2-phenylquinoline-6-sulfonyl fluoride?
The InChIKey is OIWKMOVBRBYADH-LKUDQCMESA-N. The full InChI is InChI=1S/C22H19FN4O4S2/c1-27-21-11-10-17(32(23,28)29)13-19(21)20(14-22(27)15-6-3-2-4-7-15)25-26-33(30,31)18-9-5-8-16(24)12-18/h2-14,26H,24H2,1H3/b25-20+.
What are the key properties of (4E)-4-[(3-aminophenyl)sulfonylhydrazinylidene]-1-methyl-2-phenylquinoline-6-sulfonyl fluoride?
(4E)-4-[(3-aminophenyl)sulfonylhydrazinylidene]-1-methyl-2-phenylquinoline-6-sulfonyl fluoride has a molecular weight of 486.55 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-aminophenyl)sulfonylhydrazinylidene]-1-methyl-2-phenylquinoline-6-sulfonyl fluoride is sourced from PubChem (CID 6172474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).