N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine

C21H23F2NO4S — CID 86771267

IUPACN-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine
SMILESO=S1(=O)CCC2(CC(NCc3ccc(Oc4cc(F)cc(F)c4)cc3)CCO2)C1
InChIInChI=1S/C21H23F2NO4S/c22-16-9-17(23)11-20(10-16)28-19-3-1-15(2-4-19)13-24-18-5-7-27-21(12-18)6-8-29(25,26)14-21/h1-4,9-11,18,24H,5-8,12-14H2
InChIKeyHUVCSEQOPXJLRC-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.58
Rot. Bonds5

About N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine

N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine (PubChem CID 86771267) has the molecular formula C21H23F2NO4S and a molecular weight of 423.48 g/mol. Its IUPAC name is N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine.

Molecular Properties

Compound NameN-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine
PubChem CID86771267
Molecular FormulaC21H23F2NO4S
Molecular Weight423.48 g/mol
Exact Mass423.13
IUPAC NameN-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine
SMILESO=S1(=O)CCC2(CC(NCc3ccc(Oc4cc(F)cc(F)c4)cc3)CCO2)C1
InChIInChI=1S/C21H23F2NO4S/c22-16-9-17(23)11-20(10-16)28-19-3-1-15(2-4-19)13-24-18-5-7-27-21(12-18)6-8-29(25,26)14-21/h1-4,9-11,18,24H,5-8,12-14H2
InChIKeyHUVCSEQOPXJLRC-UHFFFAOYSA-N
XLogP3.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine?
The IUPAC name of N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine (CID 86771267) is N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine.
What is the SMILES notation for N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine?
The canonical SMILES for N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine is O=S1(=O)CCC2(CC(NCc3ccc(Oc4cc(F)cc(F)c4)cc3)CCO2)C1.
What is the InChIKey of N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine?
The InChIKey is HUVCSEQOPXJLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO4S/c22-16-9-17(23)11-20(10-16)28-19-3-1-15(2-4-19)13-24-18-5-7-27-21(12-18)6-8-29(25,26)14-21/h1-4,9-11,18,24H,5-8,12-14H2.
What are the key properties of N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine?
N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine has a molecular weight of 423.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine is sourced from PubChem (CID 86771267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).