(R)-N-[(2S)-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 126569920

IUPAC(R)-N-[(2S)-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)C[C@](C)(N[S@](=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/t20-,30+/m0/s1
InChIKeyNVAUDVCBVXSHNQ-WENCNXQZSA-N
MW445.48 g/mol
LogP2.64
Rot. Bonds6

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

(R)-N-[(2S)-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 126569920) has the molecular formula C20H25F2NO6S and a molecular weight of 445.48 g/mol. Its IUPAC name is (R)-N-[(2S)-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 Name(R)-N-[(2S)-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 CID126569920
Molecular FormulaC20H25F2NO6S
Molecular Weight445.48 g/mol
Exact Mass445.14
IUPAC Name(R)-N-[(2S)-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)C[C@](C)(N[S@](=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/t20-,30+/m0/s1
InChIKeyNVAUDVCBVXSHNQ-WENCNXQZSA-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'}

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Related Compounds

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
N-[(2S)-2-(2,3-difluorophenyl)-4-(5-fluoro-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide
CID 126569911
N-[(2R,4S)-2-(2,3-difluorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide
CID 90373007
tert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate
CID 90375567
5-(2,6-difluorobenzoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 141238355
(R)-N-[(2S)-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 123856021
(R)-N-[(2S)-2-(2-fluoro-3-methylphenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 126486674
(R)-N-[(2S)-2-(2,3-difluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 118866341
(R)-N-[(2S)-2-(2-fluorophenyl)pent-4-en-2-yl]-2-methylpropane-2-sulfinamide
CID 118399552
ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate
CID 70815680
(3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid
CID 126569884
(R)-N-[(4Z)-2-(2,3-difluorophenyl)-4-(dimethylhydrazinylidene)-1,5,5,5-tetrafluoropentan-2-yl]-2-methylpropane-2-sulfinamide
CID 90372751

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(2S)-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 (R)-N-[(2S)-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 126569920) is (R)-N-[(2S)-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 (R)-N-[(2S)-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 (R)-N-[(2S)-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)C[C@](C)(N[S@](=O)C(C)(C)C)c2cccc(F)c2F)C(=O)O1.
What is the InChIKey of (R)-N-[(2S)-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-WENCNXQZSA-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/t20-,30+/m0/s1.
What are the key properties of (R)-N-[(2S)-2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(2S)-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 (R)-N-[(2S)-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 126569920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).