3-(4-bromo-2-fluorophenyl)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]propanamide

C17H23BrFNO2S — CID 124728848

IUPAC3-(4-bromo-2-fluorophenyl)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]propanamide
SMILESCC[S@](=O)[C@@H]1CCCC[C@H]1NC(=O)CCc1ccc(Br)cc1F
InChIInChI=1S/C17H23BrFNO2S/c1-2-23(22)16-6-4-3-5-15(16)20-17(21)10-8-12-7-9-13(18)11-14(12)19/h7,9,11,15-16H,2-6,8,10H2,1H3,(H,20,21)/t15-,16-,23+/m1/s1
InChIKeyFLVNEHLOAIDYPX-LNPFQXMTSA-N
MW404.35 g/mol
LogP3.72
Rot. Bonds6

About 3-(4-bromo-2-fluorophenyl)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]propanamide

3-(4-bromo-2-fluorophenyl)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]propanamide (PubChem CID 124728848) has the molecular formula C17H23BrFNO2S and a molecular weight of 404.35 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]propanamide.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]propanamide
PubChem CID124728848
Molecular FormulaC17H23BrFNO2S
Molecular Weight404.35 g/mol
Exact Mass403.06
IUPAC Name3-(4-bromo-2-fluorophenyl)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]propanamide
SMILESCC[S@](=O)[C@@H]1CCCC[C@H]1NC(=O)CCc1ccc(Br)cc1F
InChIInChI=1S/C17H23BrFNO2S/c1-2-23(22)16-6-4-3-5-15(16)20-17(21)10-8-12-7-9-13(18)11-14(12)19/h7,9,11,15-16H,2-6,8,10H2,1H3,(H,20,21)/t15-,16-,23+/m1/s1
InChIKeyFLVNEHLOAIDYPX-LNPFQXMTSA-N
XLogP3.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2-fluoro-6-hydroxybenzamide
CID 124864793
N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 129446532
3-(4-bromo-2-fluorophenyl)-N-prop-2-ynylpropanamide
CID 47468902
3-(4-bromo-2-fluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide
CID 86798562
1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one
CID 43438813
4-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylbutanamide
CID 111604471
N-(2-ethylsulfinylcyclohexyl)-2-hydroxycyclopentane-1-carboxamide
CID 110016149
N-(2-ethylsulfinylcyclohexyl)-2-(1-hydroxycyclohexyl)acetamide
CID 111912577
3-(4-bromo-2-fluorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]propanamide
CID 49206881
3-bromo-N-[3-[3-(4-bromo-2-fluorophenyl)propanoylamino]propyl]benzamide
CID 60622420
2-[3-(4-bromo-2-fluorophenyl)propyl]-1,3-dioxolane
CID 68574881
3-(4-bromo-2-fluorophenyl)-1-phenylpropan-1-one
CID 43438809

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]propanamide?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]propanamide (CID 124728848) is 3-(4-bromo-2-fluorophenyl)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]propanamide.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]propanamide?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]propanamide is CC[S@](=O)[C@@H]1CCCC[C@H]1NC(=O)CCc1ccc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]propanamide?
The InChIKey is FLVNEHLOAIDYPX-LNPFQXMTSA-N. The full InChI is InChI=1S/C17H23BrFNO2S/c1-2-23(22)16-6-4-3-5-15(16)20-17(21)10-8-12-7-9-13(18)11-14(12)19/h7,9,11,15-16H,2-6,8,10H2,1H3,(H,20,21)/t15-,16-,23+/m1/s1.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]propanamide?
3-(4-bromo-2-fluorophenyl)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]propanamide has a molecular weight of 404.35 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]propanamide is sourced from PubChem (CID 124728848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).