(NE)-N-[[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methylidene]-2-methylpropane-2-sulfinamide

C19H26FNO3S — CID 58381002

IUPAC(NE)-N-[[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C/C1(c2ccc(F)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C19H26FNO3S/c1-17(2,3)25(22)21-14-18(15-4-6-16(20)7-5-15)8-10-19(11-9-18)23-12-13-24-19/h4-7,14H,8-13H2,1-3H3/b21-14+
InChIKeyHRVWWCAYFITJLC-KGENOOAVSA-N
MW367.49 g/mol
LogP3.91
Rot. Bonds3

About (NE)-N-[[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methylidene]-2-methylpropane-2-sulfinamide

(NE)-N-[[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 58381002) has the molecular formula C19H26FNO3S and a molecular weight of 367.49 g/mol. Its IUPAC name is (NE)-N-[[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE)-N-[[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID58381002
Molecular FormulaC19H26FNO3S
Molecular Weight367.49 g/mol
Exact Mass367.16
IUPAC Name(NE)-N-[[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C/C1(c2ccc(F)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C19H26FNO3S/c1-17(2,3)25(22)21-14-18(15-4-6-16(20)7-5-15)8-10-19(11-9-18)23-12-13-24-19/h4-7,14H,8-13H2,1-3H3/b21-14+
InChIKeyHRVWWCAYFITJLC-KGENOOAVSA-N
XLogP3.91
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (NE)-N-[[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methylidene]-2-methylpropane-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE)-N-[[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methylidene]-2-methylpropane-2-sulfinamide (CID 58381002) is (NE)-N-[[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE)-N-[[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE)-N-[[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)/N=C/C1(c2ccc(F)cc2)CCC2(CC1)OCCO2.
What is the InChIKey of (NE)-N-[[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is HRVWWCAYFITJLC-KGENOOAVSA-N. The full InChI is InChI=1S/C19H26FNO3S/c1-17(2,3)25(22)21-14-18(15-4-6-16(20)7-5-15)8-10-19(11-9-18)23-12-13-24-19/h4-7,14H,8-13H2,1-3H3/b21-14+.
What are the key properties of (NE)-N-[[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methylidene]-2-methylpropane-2-sulfinamide?
(NE)-N-[[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 367.49 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 58381002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).