N-[2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide

C20H25F2NO6S — CID 126569921

IUPACN-[2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC1(C)OC(=O)C(C(=O)CC(C)(NS(=O)C(C)(C)C)c2cccc(F)c2F)C(=O)O1
InChIInChI=1S/C20H25F2NO6S/c1-18(2,3)30(27)23-20(6,11-8-7-9-12(21)15(11)22)10-13(24)14-16(25)28-19(4,5)29-17(14)26/h7-9,14,23H,10H2,1-6H3
InChIKeyNVAUDVCBVXSHNQ-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.64
Rot. Bonds6

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

N-[2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 126569921) has the molecular formula C20H25F2NO6S and a molecular weight of 445.48 g/mol. Its IUPAC name is N-[2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID126569921
Molecular FormulaC20H25F2NO6S
Molecular Weight445.48 g/mol
Exact Mass445.14
IUPAC NameN-[2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC1(C)OC(=O)C(C(=O)CC(C)(NS(=O)C(C)(C)C)c2cccc(F)c2F)C(=O)O1
InChIInChI=1S/C20H25F2NO6S/c1-18(2,3)30(27)23-20(6,11-8-7-9-12(21)15(11)22)10-13(24)14-16(25)28-19(4,5)29-17(14)26/h7-9,14,23H,10H2,1-6H3
InChIKeyNVAUDVCBVXSHNQ-UHFFFAOYSA-N
XLogP2.64
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide (CID 126569921) is N-[2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide is CC1(C)OC(=O)C(C(=O)CC(C)(NS(=O)C(C)(C)C)c2cccc(F)c2F)C(=O)O1.
What is the InChIKey of N-[2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is NVAUDVCBVXSHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2NO6S/c1-18(2,3)30(27)23-20(6,11-8-7-9-12(21)15(11)22)10-13(24)14-16(25)28-19(4,5)29-17(14)26/h7-9,14,23H,10H2,1-6H3.
What are the key properties of N-[2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
N-[2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 445.48 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 126569921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).