(R)-N-[(2S)-2-(2-fluoro-3-methylphenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide

C15H22FNO2S — CID 126486674

IUPAC(R)-N-[(2S)-2-(2-fluoro-3-methylphenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCc1cccc([C@](C)(CC=O)N[S@](=O)C(C)(C)C)c1F
InChIInChI=1S/C15H22FNO2S/c1-11-7-6-8-12(13(11)16)15(5,9-10-18)17-20(19)14(2,3)4/h6-8,10,17H,9H2,1-5H3/t15-,20+/m0/s1
InChIKeyQIMOZSFONFNWIP-MGPUTAFESA-N
MW299.41 g/mol
LogP2.99
Rot. Bonds5

About (R)-N-[(2S)-2-(2-fluoro-3-methylphenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(2S)-2-(2-fluoro-3-methylphenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 126486674) has the molecular formula C15H22FNO2S and a molecular weight of 299.41 g/mol. Its IUPAC name is (R)-N-[(2S)-2-(2-fluoro-3-methylphenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(2S)-2-(2-fluoro-3-methylphenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID126486674
Molecular FormulaC15H22FNO2S
Molecular Weight299.41 g/mol
Exact Mass299.14
IUPAC Name(R)-N-[(2S)-2-(2-fluoro-3-methylphenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCc1cccc([C@](C)(CC=O)N[S@](=O)C(C)(C)C)c1F
InChIInChI=1S/C15H22FNO2S/c1-11-7-6-8-12(13(11)16)15(5,9-10-18)17-20(19)14(2,3)4/h6-8,10,17H,9H2,1-5H3/t15-,20+/m0/s1
InChIKeyQIMOZSFONFNWIP-MGPUTAFESA-N
XLogP2.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
tert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate
CID 90375567
(R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 163710470
N-[(2R,4S)-2-(2,3-difluorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide
CID 90373007
(R)-N-[(2S)-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 123856021
1-(1,1-difluoroethyl)-2-fluoro-3-methylbenzene;ethane
CID 165398651
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,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90302994
N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90373049
2-methyl-N-[1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide
CID 121334358
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

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(2S)-2-(2-fluoro-3-methylphenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(2S)-2-(2-fluoro-3-methylphenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide (CID 126486674) is (R)-N-[(2S)-2-(2-fluoro-3-methylphenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(2S)-2-(2-fluoro-3-methylphenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(2S)-2-(2-fluoro-3-methylphenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide is Cc1cccc([C@](C)(CC=O)N[S@](=O)C(C)(C)C)c1F.
What is the InChIKey of (R)-N-[(2S)-2-(2-fluoro-3-methylphenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is QIMOZSFONFNWIP-MGPUTAFESA-N. The full InChI is InChI=1S/C15H22FNO2S/c1-11-7-6-8-12(13(11)16)15(5,9-10-18)17-20(19)14(2,3)4/h6-8,10,17H,9H2,1-5H3/t15-,20+/m0/s1.
What are the key properties of (R)-N-[(2S)-2-(2-fluoro-3-methylphenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(2S)-2-(2-fluoro-3-methylphenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 299.41 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(2S)-2-(2-fluoro-3-methylphenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 126486674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).