N-[1-fluoro-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide

C20H26F3NO5S — CID 126569866

IUPACN-[1-fluoro-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC1(C)OC(=O)C(F)(CCC(CF)(NS(=O)C(C)(C)C)c2ccccc2F)C(=O)O1
InChIInChI=1S/C20H26F3NO5S/c1-17(2,3)30(27)24-19(12-21,13-8-6-7-9-14(13)22)10-11-20(23)15(25)28-18(4,5)29-16(20)26/h6-9,24H,10-12H2,1-5H3
InChIKeyLOZUSRSMXUKUQM-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.37
Rot. Bonds7

About N-[1-fluoro-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide

N-[1-fluoro-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 126569866) has the molecular formula C20H26F3NO5S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-[1-fluoro-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-fluoro-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID126569866
Molecular FormulaC20H26F3NO5S
Molecular Weight449.49 g/mol
Exact Mass449.15
IUPAC NameN-[1-fluoro-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC1(C)OC(=O)C(F)(CCC(CF)(NS(=O)C(C)(C)C)c2ccccc2F)C(=O)O1
InChIInChI=1S/C20H26F3NO5S/c1-17(2,3)30(27)24-19(12-21,13-8-6-7-9-14(13)22)10-11-20(23)15(25)28-18(4,5)29-16(20)26/h6-9,24H,10-12H2,1-5H3
InChIKeyLOZUSRSMXUKUQM-UHFFFAOYSA-N
XLogP3.37
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-fluoro-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-fluoro-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide (CID 126569866) is N-[1-fluoro-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-fluoro-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-fluoro-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide is CC1(C)OC(=O)C(F)(CCC(CF)(NS(=O)C(C)(C)C)c2ccccc2F)C(=O)O1.
What is the InChIKey of N-[1-fluoro-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is LOZUSRSMXUKUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO5S/c1-17(2,3)30(27)24-19(12-21,13-8-6-7-9-14(13)22)10-11-20(23)15(25)28-18(4,5)29-16(20)26/h6-9,24H,10-12H2,1-5H3.
What are the key properties of N-[1-fluoro-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide?
N-[1-fluoro-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 449.49 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-fluoro-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 126569866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).