2,3,5,6-tetrafluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide

C12H13F4NO2S — CID 97328543

IUPAC2,3,5,6-tetrafluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide
SMILESCSC[C@H](CCO)NC(=O)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H13F4NO2S/c1-20-5-6(2-3-18)17-12(19)9-10(15)7(13)4-8(14)11(9)16/h4,6,18H,2-3,5H2,1H3,(H,17,19)/t6-/m0/s1
InChIKeyAGJIMJGXSWQQJK-LURJTMIESA-N
MW311.30 g/mol
LogP2.09
Rot. Bonds6

About 2,3,5,6-tetrafluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide

2,3,5,6-tetrafluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide (PubChem CID 97328543) has the molecular formula C12H13F4NO2S and a molecular weight of 311.30 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide
PubChem CID97328543
Molecular FormulaC12H13F4NO2S
Molecular Weight311.30 g/mol
Exact Mass311.06
IUPAC Name2,3,5,6-tetrafluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide
SMILESCSC[C@H](CCO)NC(=O)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H13F4NO2S/c1-20-5-6(2-3-18)17-12(19)9-10(15)7(13)4-8(14)11(9)16/h4,6,18H,2-3,5H2,1H3,(H,17,19)/t6-/m0/s1
InChIKeyAGJIMJGXSWQQJK-LURJTMIESA-N
XLogP2.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2,3,5,6-tetrafluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide with MolForge

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Related Compounds

N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]-2,6-dimethylbenzamide
CID 97328538
1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,3,4-trifluorophenyl)urea
CID 111452632
5-fluoro-N-(4-hydroxy-1-methylsulfanylbutan-2-yl)pyridine-3-carboxamide
CID 75514374
2-chloro-3-fluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide
CID 97328535
1-[(4-fluoro-3-methylphenyl)methyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
CID 111454178
N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]-5-methylpyridine-3-carboxamide
CID 97247851
1-(3,5-dichlorophenyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
CID 111452609
2,4,5-trifluoro-3-hydroxy-N-(1-hydroxypentan-3-yl)benzamide
CID 104580624
1-[1-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
CID 111455614
2-(2,5-dichlorophenyl)-N-(4-hydroxy-1-methylsulfanylbutan-2-yl)acetamide
CID 75384190
2,4-difluoro-N-(1-hydroxypentan-3-yl)-5-methylbenzamide
CID 109478990
2-fluoro-6-hydroxy-N-(1-methylsulfanylbutan-2-yl)benzamide
CID 104918352

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide?
The IUPAC name of 2,3,5,6-tetrafluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide (CID 97328543) is 2,3,5,6-tetrafluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide.
What is the SMILES notation for 2,3,5,6-tetrafluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide?
The canonical SMILES for 2,3,5,6-tetrafluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide is CSC[C@H](CCO)NC(=O)c1c(F)c(F)cc(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide?
The InChIKey is AGJIMJGXSWQQJK-LURJTMIESA-N. The full InChI is InChI=1S/C12H13F4NO2S/c1-20-5-6(2-3-18)17-12(19)9-10(15)7(13)4-8(14)11(9)16/h4,6,18H,2-3,5H2,1H3,(H,17,19)/t6-/m0/s1.
What are the key properties of 2,3,5,6-tetrafluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide?
2,3,5,6-tetrafluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide has a molecular weight of 311.30 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide is sourced from PubChem (CID 97328543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).