(4-benzylsulfonylphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanylazanium

C26H27N2O4S2+ — CID 88693052

IUPAC(4-benzylsulfonylphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanylazanium
SMILESO=C1CCc2cc(OCCCC=[N+](S)c3ccc(S(=O)(=O)Cc4ccccc4)cc3)ccc2N1
InChIInChI=1S/C26H26N2O4S2/c29-26-15-8-21-18-23(11-14-25(21)27-26)32-17-5-4-16-28(33)22-9-12-24(13-10-22)34(30,31)19-20-6-2-1-3-7-20/h1-3,6-7,9-14,16,18H,4-5,8,15,17,19H2,(H-,27,29,33)/p+1
InChIKeyWDATUVNPRJTHFN-UHFFFAOYSA-O
MW495.65 g/mol
LogP4.96
Rot. Bonds9

About (4-benzylsulfonylphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanylazanium

(4-benzylsulfonylphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanylazanium (PubChem CID 88693052) has the molecular formula C26H27N2O4S2+ and a molecular weight of 495.65 g/mol. Its IUPAC name is (4-benzylsulfonylphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanylazanium.

Molecular Properties

Compound Name(4-benzylsulfonylphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanylazanium
PubChem CID88693052
Molecular FormulaC26H27N2O4S2+
Molecular Weight495.65 g/mol
Exact Mass495.14
IUPAC Name(4-benzylsulfonylphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanylazanium
SMILESO=C1CCc2cc(OCCCC=[N+](S)c3ccc(S(=O)(=O)Cc4ccccc4)cc3)ccc2N1
InChIInChI=1S/C26H26N2O4S2/c29-26-15-8-21-18-23(11-14-25(21)27-26)32-17-5-4-16-28(33)22-9-12-24(13-10-22)34(30,31)19-20-6-2-1-3-7-20/h1-3,6-7,9-14,16,18H,4-5,8,15,17,19H2,(H-,27,29,33)/p+1
InChIKeyWDATUVNPRJTHFN-UHFFFAOYSA-O
XLogP4.96
TPSA75.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-benzylsulfonyl-4,5-dichlorocyclohexa-1,5-dien-1-yl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium
CID 88692704
anisole;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88692964
6-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 70558157
pyridine;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88752389
(2-benzoyl-3,4-dimethoxyphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium
CID 88693329
6-pentoxy-3,4-dihydro-1H-quinolin-2-one
CID 42598028
1,4-dichlorobenzene;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88753256
6-(4-methylsulfanyliminobutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 173420924
6-[4-(benzenesulfinyl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 13138341
N-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-(2-phenoxyethyl)butanamide
CID 31905955
4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[(3-phenoxyphenyl)methyl]butanamide
CID 55688683
N-hydroxy-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 86580849

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanylazanium?
The IUPAC name of (4-benzylsulfonylphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanylazanium (CID 88693052) is (4-benzylsulfonylphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanylazanium.
What is the SMILES notation for (4-benzylsulfonylphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanylazanium?
The canonical SMILES for (4-benzylsulfonylphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanylazanium is O=C1CCc2cc(OCCCC=[N+](S)c3ccc(S(=O)(=O)Cc4ccccc4)cc3)ccc2N1.
What is the InChIKey of (4-benzylsulfonylphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanylazanium?
The InChIKey is WDATUVNPRJTHFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26N2O4S2/c29-26-15-8-21-18-23(11-14-25(21)27-26)32-17-5-4-16-28(33)22-9-12-24(13-10-22)34(30,31)19-20-6-2-1-3-7-20/h1-3,6-7,9-14,16,18H,4-5,8,15,17,19H2,(H-,27,29,33)/p+1.
What are the key properties of (4-benzylsulfonylphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanylazanium?
(4-benzylsulfonylphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanylazanium has a molecular weight of 495.65 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanylazanium is sourced from PubChem (CID 88693052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).