N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide

C16H22BrFN2O4S — CID 137460636

IUPACN-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)(O)C(=O)N1CC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C16H22BrFN2O4S/c1-16(2,22)15(21)20-8-7-12(19-25(3,23)24)13(20)9-10-5-4-6-11(17)14(10)18/h4-6,12-13,19,22H,7-9H2,1-3H3/t12-,13-/m0/s1
InChIKeyUARBIEXXMJQHIJ-STQMWFEESA-N
MW437.33 g/mol
LogP1.42
Rot. Bonds5

About N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide

N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 137460636) has the molecular formula C16H22BrFN2O4S and a molecular weight of 437.33 g/mol. Its IUPAC name is N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID137460636
Molecular FormulaC16H22BrFN2O4S
Molecular Weight437.33 g/mol
Exact Mass436.05
IUPAC NameN-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)(O)C(=O)N1CC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C16H22BrFN2O4S/c1-16(2,22)15(21)20-8-7-12(19-25(3,23)24)13(20)9-10-5-4-6-11(17)14(10)18/h4-6,12-13,19,22H,7-9H2,1-3H3/t12-,13-/m0/s1
InChIKeyUARBIEXXMJQHIJ-STQMWFEESA-N
XLogP1.42
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Firazorexton
CID 137460733
N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460663
N-[1-[3-(3-bromo-2-fluorophenyl)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460664
N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide
CID 137460870
N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460907
(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(difluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid
CID 137460940
N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460943
N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460957
1,1-difluoro-N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461006
N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 137461008
1-fluoro-N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461009
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide
CID 137461037

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide (CID 137460636) is N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide is CC(C)(O)C(=O)N1CC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(Br)c1F.
What is the InChIKey of N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is UARBIEXXMJQHIJ-STQMWFEESA-N. The full InChI is InChI=1S/C16H22BrFN2O4S/c1-16(2,22)15(21)20-8-7-12(19-25(3,23)24)13(20)9-10-5-4-6-11(17)14(10)18/h4-6,12-13,19,22H,7-9H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 437.33 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137460636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).