N-(2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl)-2,4,5-trifluorobenzenesulfonamide

C14H16F3NO5S2 — CID 86771239

IUPACN-(2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl)-2,4,5-trifluorobenzenesulfonamide
SMILESO=S1(=O)CCC2(CC(NS(=O)(=O)c3cc(F)c(F)cc3F)CCO2)C1
InChIInChI=1S/C14H16F3NO5S2/c15-10-5-12(17)13(6-11(10)16)25(21,22)18-9-1-3-23-14(7-9)2-4-24(19,20)8-14/h5-6,9,18H,1-4,7-8H2
InChIKeyVKLYWNLNEUOGRD-UHFFFAOYSA-N
MW399.41 g/mol
LogP1.12
Rot. Bonds3

About N-(2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl)-2,4,5-trifluorobenzenesulfonamide

N-(2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl)-2,4,5-trifluorobenzenesulfonamide (PubChem CID 86771239) has the molecular formula C14H16F3NO5S2 and a molecular weight of 399.41 g/mol. Its IUPAC name is N-(2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl)-2,4,5-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl)-2,4,5-trifluorobenzenesulfonamide
PubChem CID86771239
Molecular FormulaC14H16F3NO5S2
Molecular Weight399.41 g/mol
Exact Mass399.04
IUPAC NameN-(2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl)-2,4,5-trifluorobenzenesulfonamide
SMILESO=S1(=O)CCC2(CC(NS(=O)(=O)c3cc(F)c(F)cc3F)CCO2)C1
InChIInChI=1S/C14H16F3NO5S2/c15-10-5-12(17)13(6-11(10)16)25(21,22)18-9-1-3-23-14(7-9)2-4-24(19,20)8-14/h5-6,9,18H,1-4,7-8H2
InChIKeyVKLYWNLNEUOGRD-UHFFFAOYSA-N
XLogP1.12
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl)-2,4,5-trifluorobenzenesulfonamide?
The IUPAC name of N-(2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl)-2,4,5-trifluorobenzenesulfonamide (CID 86771239) is N-(2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl)-2,4,5-trifluorobenzenesulfonamide.
What is the SMILES notation for N-(2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl)-2,4,5-trifluorobenzenesulfonamide?
The canonical SMILES for N-(2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl)-2,4,5-trifluorobenzenesulfonamide is O=S1(=O)CCC2(CC(NS(=O)(=O)c3cc(F)c(F)cc3F)CCO2)C1.
What is the InChIKey of N-(2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl)-2,4,5-trifluorobenzenesulfonamide?
The InChIKey is VKLYWNLNEUOGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO5S2/c15-10-5-12(17)13(6-11(10)16)25(21,22)18-9-1-3-23-14(7-9)2-4-24(19,20)8-14/h5-6,9,18H,1-4,7-8H2.
What are the key properties of N-(2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl)-2,4,5-trifluorobenzenesulfonamide?
N-(2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl)-2,4,5-trifluorobenzenesulfonamide has a molecular weight of 399.41 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl)-2,4,5-trifluorobenzenesulfonamide is sourced from PubChem (CID 86771239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).