[(2S,4S)-4-fluoro-1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol

C13H17F2NO4S — CID 128977269

IUPAC[(2S,4S)-4-fluoro-1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](F)C[C@H]2CO)c(C)c1F
InChIInChI=1S/C13H17F2NO4S/c1-8-12(4-3-11(20-2)13(8)15)21(18,19)16-6-9(14)5-10(16)7-17/h3-4,9-10,17H,5-7H2,1-2H3/t9-,10-/m0/s1
InChIKeyMMBIEZASXJETQK-UWVGGRQHSA-N
MW321.35 g/mol
LogP1.24
Rot. Bonds4

About [(2S,4S)-4-fluoro-1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol

[(2S,4S)-4-fluoro-1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol (PubChem CID 128977269) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
PubChem CID128977269
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC Name[(2S,4S)-4-fluoro-1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](F)C[C@H]2CO)c(C)c1F
InChIInChI=1S/C13H17F2NO4S/c1-8-12(4-3-11(20-2)13(8)15)21(18,19)16-6-9(14)5-10(16)7-17/h3-4,9-10,17H,5-7H2,1-2H3/t9-,10-/m0/s1
InChIKeyMMBIEZASXJETQK-UWVGGRQHSA-N
XLogP1.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4S)-4-fluoro-1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol (CID 128977269) is [(2S,4S)-4-fluoro-1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4S)-4-fluoro-1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4S)-4-fluoro-1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol is COc1ccc(S(=O)(=O)N2C[C@@H](F)C[C@H]2CO)c(C)c1F.
What is the InChIKey of [(2S,4S)-4-fluoro-1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The InChIKey is MMBIEZASXJETQK-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-8-12(4-3-11(20-2)13(8)15)21(18,19)16-6-9(14)5-10(16)7-17/h3-4,9-10,17H,5-7H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
[(2S,4S)-4-fluoro-1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol has a molecular weight of 321.35 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 128977269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).