N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide

C14H18BrF2NO2S — CID 90373049

IUPACN-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@](CF)(CC=O)c1cc(Br)ccc1F
InChIInChI=1S/C14H18BrF2NO2S/c1-13(2,3)21(20)18-14(9-16,6-7-19)11-8-10(15)4-5-12(11)17/h4-5,7-8,18H,6,9H2,1-3H3/t14-,21?/m1/s1
InChIKeyMAKJMUPVBBVIMK-CKAQCJTGSA-N
MW382.27 g/mol
LogP3.39
Rot. Bonds6

About N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide

N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 90373049) has the molecular formula C14H18BrF2NO2S and a molecular weight of 382.27 g/mol. Its IUPAC name is N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID90373049
Molecular FormulaC14H18BrF2NO2S
Molecular Weight382.27 g/mol
Exact Mass381.02
IUPAC NameN-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@](CF)(CC=O)c1cc(Br)ccc1F
InChIInChI=1S/C14H18BrF2NO2S/c1-13(2,3)21(20)18-14(9-16,6-7-19)11-8-10(15)4-5-12(11)17/h4-5,7-8,18H,6,9H2,1-3H3/t14-,21?/m1/s1
InChIKeyMAKJMUPVBBVIMK-CKAQCJTGSA-N
XLogP3.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 53.39
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
N-[2-(5-bromo-2-fluorophenyl)-4-fluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90375303
(S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 129409300
2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde
CID 115223587
(R)-N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-(1-cyanocyclobutyl)butan-2-yl]-2-methylpropane-2-sulfinamide
CID 161427209
ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate
CID 130377125
N-[2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)-3-fluoropropan-2-yl]-2-methylpropane-2-sulfinamide;3-(5-bromo-2-fluorophenyl)-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane;dihydrochloride
CID 161070633
ethyl (2R,3R)-3-(5-bromo-2-fluorophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluorobutanoate
CID 88994767
(R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 163710470
(3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid
CID 126569884
N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide
CID 86715945
(2R)-2-(5-bromo-2-fluorophenyl)-2-(tert-butylsulfinylamino)-N-(4-methoxyphenyl)-N-methylpropane-1-sulfonamide
CID 132526490

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide (CID 90373049) is N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@](CF)(CC=O)c1cc(Br)ccc1F.
What is the InChIKey of N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is MAKJMUPVBBVIMK-CKAQCJTGSA-N. The full InChI is InChI=1S/C14H18BrF2NO2S/c1-13(2,3)21(20)18-14(9-16,6-7-19)11-8-10(15)4-5-12(11)17/h4-5,7-8,18H,6,9H2,1-3H3/t14-,21?/m1/s1.
What are the key properties of N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 382.27 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 90373049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).