1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide

C23H27F3N2O4S — CID 137460871

IUPAC1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
SMILESCC(F)S(=O)(=O)N[C@H]1CCN(C(=O)C(C)(C)O)[C@H]1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C23H27F3N2O4S/c1-14(24)33(31,32)27-19-10-11-28(22(29)23(2,3)30)20(19)13-16-7-5-9-18(21(16)26)15-6-4-8-17(25)12-15/h4-9,12,14,19-20,27,30H,10-11,13H2,1-3H3/t14?,19-,20-/m0/s1
InChIKeyVLJJDGPULYCBBG-JEYZWWAPSA-N
MW484.54 g/mol
LogP3.15
Rot. Bonds7

About 1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide

1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 137460871) has the molecular formula C23H27F3N2O4S and a molecular weight of 484.54 g/mol. Its IUPAC name is 1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound Name1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
PubChem CID137460871
Molecular FormulaC23H27F3N2O4S
Molecular Weight484.54 g/mol
Exact Mass484.16
IUPAC Name1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
SMILESCC(F)S(=O)(=O)N[C@H]1CCN(C(=O)C(C)(C)O)[C@H]1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C23H27F3N2O4S/c1-14(24)33(31,32)27-19-10-11-28(22(29)23(2,3)30)20(19)13-16-7-5-9-18(21(16)26)15-6-4-8-17(25)12-15/h4-9,12,14,19-20,27,30H,10-11,13H2,1-3H3/t14?,19-,20-/m0/s1
InChIKeyVLJJDGPULYCBBG-JEYZWWAPSA-N
XLogP3.15
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Oveporexton
CID 154617563
Firazorexton
CID 137460733
N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460654
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460655
N-[1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460656
(2S,3S)-3-(ethylsulfonylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide
CID 137460667
N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide
CID 137460691
N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460720
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2,5-difluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137460777
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460794
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 137460817
(2S,3S)-3-(ethylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid
CID 137460824

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of 1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide (CID 137460871) is 1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for 1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for 1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide is CC(F)S(=O)(=O)N[C@H]1CCN(C(=O)C(C)(C)O)[C@H]1Cc1cccc(-c2cccc(F)c2)c1F.
What is the InChIKey of 1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is VLJJDGPULYCBBG-JEYZWWAPSA-N. The full InChI is InChI=1S/C23H27F3N2O4S/c1-14(24)33(31,32)27-19-10-11-28(22(29)23(2,3)30)20(19)13-16-7-5-9-18(21(16)26)15-6-4-8-17(25)12-15/h4-9,12,14,19-20,27,30H,10-11,13H2,1-3H3/t14?,19-,20-/m0/s1.
What are the key properties of 1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide?
1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 484.54 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 137460871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).