N-[(2S)-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide

C15H22FNO2S — CID 126733747

IUPACN-[(2S)-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C=O)[C@](C)(NS(=O)C(C)(C)C)c1ccccc1F
InChIInChI=1S/C15H22FNO2S/c1-11(10-18)15(5,17-20(19)14(2,3)4)12-8-6-7-9-13(12)16/h6-11,17H,1-5H3/t11?,15-,20?/m0/s1
InChIKeyHCMHRGXMYZGKCF-XGRGOYMPSA-N
MW299.41 g/mol
LogP2.93
Rot. Bonds5

About N-[(2S)-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide

N-[(2S)-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 126733747) has the molecular formula C15H22FNO2S and a molecular weight of 299.41 g/mol. Its IUPAC name is N-[(2S)-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2S)-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID126733747
Molecular FormulaC15H22FNO2S
Molecular Weight299.41 g/mol
Exact Mass299.14
IUPAC NameN-[(2S)-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C=O)[C@](C)(NS(=O)C(C)(C)C)c1ccccc1F
InChIInChI=1S/C15H22FNO2S/c1-11(10-18)15(5,17-20(19)14(2,3)4)12-8-6-7-9-13(12)16/h6-11,17H,1-5H3/t11?,15-,20?/m0/s1
InChIKeyHCMHRGXMYZGKCF-XGRGOYMPSA-N
XLogP2.93
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 ≤ 52.93
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-[(2R,3R)-2-(2-fluorophenyl)-3-methoxy-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90147603
(S)-N-[(2R,3S)-3-fluoro-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 163877972
(2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluorophenyl)butanoic acid
CID 121334914
(R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 163710470
N-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90302994
(R)-N-[(2R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide
CID 70815832
N-[(2R,3R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide
CID 70815826
(R)-2-methyl-N-[(2R,3R,4R)-5,5,5-trifluoro-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)pentan-2-yl]propane-2-sulfinamide;(R)-2-methyl-N-[(2R,3R,4S)-5,5,5-trifluoro-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)pentan-2-yl]propane-2-sulfinamide
CID 158759683
(R)-N-[(2S)-2-(2-fluorophenyl)pent-4-en-2-yl]-2-methylpropane-2-sulfinamide
CID 118399552
2-methyl-N-[1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide
CID 121334358
ethyl (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate
CID 70815424
(R)-N-[(2S)-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 123856021

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2S)-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide (CID 126733747) is N-[(2S)-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2S)-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2S)-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide is CC(C=O)[C@](C)(NS(=O)C(C)(C)C)c1ccccc1F.
What is the InChIKey of N-[(2S)-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is HCMHRGXMYZGKCF-XGRGOYMPSA-N. The full InChI is InChI=1S/C15H22FNO2S/c1-11(10-18)15(5,17-20(19)14(2,3)4)12-8-6-7-9-13(12)16/h6-11,17H,1-5H3/t11?,15-,20?/m0/s1.
What are the key properties of N-[(2S)-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2S)-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 299.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 126733747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).