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

C21H30FNO3S — CID 58380984

IUPACN-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide
SMILESC=CC(NS(=O)C(C)(C)C)C1(c2ccc(F)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C21H30FNO3S/c1-5-18(23-27(24)19(2,3)4)20(16-6-8-17(22)9-7-16)10-12-21(13-11-20)25-14-15-26-21/h5-9,18,23H,1,10-15H2,2-4H3
InChIKeyFNJSRKDWVALDAI-UHFFFAOYSA-N
MW395.54 g/mol
LogP3.99
Rot. Bonds5

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

N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 58380984) has the molecular formula C21H30FNO3S and a molecular weight of 395.54 g/mol. Its IUPAC name is N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide
PubChem CID58380984
Molecular FormulaC21H30FNO3S
Molecular Weight395.54 g/mol
Exact Mass395.19
IUPAC NameN-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide
SMILESC=CC(NS(=O)C(C)(C)C)C1(c2ccc(F)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C21H30FNO3S/c1-5-18(23-27(24)19(2,3)4)20(16-6-8-17(22)9-7-16)10-12-21(13-11-20)25-14-15-26-21/h5-9,18,23H,1,10-15H2,2-4H3
InChIKeyFNJSRKDWVALDAI-UHFFFAOYSA-N
XLogP3.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide (CID 58380984) is N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide is C=CC(NS(=O)C(C)(C)C)C1(c2ccc(F)cc2)CCC2(CC1)OCCO2.
What is the InChIKey of N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide?
The InChIKey is FNJSRKDWVALDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FNO3S/c1-5-18(23-27(24)19(2,3)4)20(16-6-8-17(22)9-7-16)10-12-21(13-11-20)25-14-15-26-21/h5-9,18,23H,1,10-15H2,2-4H3.
What are the key properties of N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide?
N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 395.54 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 58380984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).