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

C20H27F2NO5S — CID 126569857

IUPACN-[(2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC1(C)OC(=O)C(CC[C@](CF)(NS(=O)C(C)(C)C)c2ccccc2F)C(=O)O1
InChIInChI=1S/C20H27F2NO5S/c1-18(2,3)29(26)23-20(12-21,14-8-6-7-9-15(14)22)11-10-13-16(24)27-19(4,5)28-17(13)25/h6-9,13,23H,10-12H2,1-5H3/t20-,29?/m1/s1
InChIKeyVIQMCINPDGQUAD-CUXXENAFSA-N
MW431.50 g/mol
LogP3.27
Rot. Bonds7

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

N-[(2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 126569857) has the molecular formula C20H27F2NO5S and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[(2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID126569857
Molecular FormulaC20H27F2NO5S
Molecular Weight431.50 g/mol
Exact Mass431.16
IUPAC NameN-[(2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC1(C)OC(=O)C(CC[C@](CF)(NS(=O)C(C)(C)C)c2ccccc2F)C(=O)O1
InChIInChI=1S/C20H27F2NO5S/c1-18(2,3)29(26)23-20(12-21,14-8-6-7-9-15(14)22)11-10-13-16(24)27-19(4,5)28-17(13)25/h6-9,13,23H,10-12H2,1-5H3/t20-,29?/m1/s1
InChIKeyVIQMCINPDGQUAD-CUXXENAFSA-N
XLogP3.27
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.27
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-[(2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide (CID 126569857) is N-[(2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide is CC1(C)OC(=O)C(CC[C@](CF)(NS(=O)C(C)(C)C)c2ccccc2F)C(=O)O1.
What is the InChIKey of N-[(2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is VIQMCINPDGQUAD-CUXXENAFSA-N. The full InChI is InChI=1S/C20H27F2NO5S/c1-18(2,3)29(26)23-20(12-21,14-8-6-7-9-15(14)22)11-10-13-16(24)27-19(4,5)28-17(13)25/h6-9,13,23H,10-12H2,1-5H3/t20-,29?/m1/s1.
What are the key properties of N-[(2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 431.50 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 126569857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).