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

C18H24BrFN2O4S — CID 137460870

IUPACN-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide
SMILESCC(C)(O)C(=O)N1CC[C@H](NS(=O)(=O)C2CC2)[C@@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C18H24BrFN2O4S/c1-18(2,24)17(23)22-9-8-14(21-27(25,26)12-6-7-12)15(22)10-11-4-3-5-13(19)16(11)20/h3-5,12,14-15,21,24H,6-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyRBXOHPHBLDODDA-GJZGRUSLSA-N
MW463.37 g/mol
LogP1.95
Rot. Bonds6

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

N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide (PubChem CID 137460870) has the molecular formula C18H24BrFN2O4S and a molecular weight of 463.37 g/mol. Its IUPAC name is N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide
PubChem CID137460870
Molecular FormulaC18H24BrFN2O4S
Molecular Weight463.37 g/mol
Exact Mass462.06
IUPAC NameN-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide
SMILESCC(C)(O)C(=O)N1CC[C@H](NS(=O)(=O)C2CC2)[C@@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C18H24BrFN2O4S/c1-18(2,24)17(23)22-9-8-14(21-27(25,26)12-6-7-12)15(22)10-11-4-3-5-13(19)16(11)20/h3-5,12,14-15,21,24H,6-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyRBXOHPHBLDODDA-GJZGRUSLSA-N
XLogP1.95
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460636
N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460663
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 137460817
1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 137460871
1-fluoro-N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide
CID 137460938
Suntinorexton
CID 137460941
(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide
CID 137460952
N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 137461008
N-[(2S,3S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 137461049
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 137461127
1-fluoro-N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide
CID 137461152
N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461183

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]cyclopropanesulfonamide?
The IUPAC name of N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide (CID 137460870) is N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide is CC(C)(O)C(=O)N1CC[C@H](NS(=O)(=O)C2CC2)[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]cyclopropanesulfonamide?
The InChIKey is RBXOHPHBLDODDA-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H24BrFN2O4S/c1-18(2,24)17(23)22-9-8-14(21-27(25,26)12-6-7-12)15(22)10-11-4-3-5-13(19)16(11)20/h3-5,12,14-15,21,24H,6-10H2,1-2H3/t14-,15-/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]cyclopropanesulfonamide?
N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide has a molecular weight of 463.37 g/mol, XLogP of 1.95, 6 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]cyclopropanesulfonamide is sourced from PubChem (CID 137460870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).