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

C23H27F2N3O3S — CID 137461531

IUPACN-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1CCN(C(=O)N2CCC2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C23H27F2N3O3S/c1-2-32(30,31)26-20-10-13-28(23(29)27-11-5-12-27)21(20)15-17-7-4-9-19(22(17)25)16-6-3-8-18(24)14-16/h3-4,6-9,14,20-21,26H,2,5,10-13,15H2,1H3/t20-,21-/m0/s1
InChIKeyHGEOLHODCLNSFY-SFTDATJTSA-N
MW463.55 g/mol
LogP3.38
Rot. Bonds6

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

N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 137461531) has the molecular formula C23H27F2N3O3S and a molecular weight of 463.55 g/mol. Its IUPAC name is N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
PubChem CID137461531
Molecular FormulaC23H27F2N3O3S
Molecular Weight463.55 g/mol
Exact Mass463.17
IUPAC NameN-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1CCN(C(=O)N2CCC2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C23H27F2N3O3S/c1-2-32(30,31)26-20-10-13-28(23(29)27-11-5-12-27)21(20)15-17-7-4-9-19(22(17)25)16-6-3-8-18(24)14-16/h3-4,6-9,14,20-21,26H,2,5,10-13,15H2,1H3/t20-,21-/m0/s1
InChIKeyHGEOLHODCLNSFY-SFTDATJTSA-N
XLogP3.38
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide
CID 137461952
N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617102
ethyl (2S,3R)-3-(ethylsulfonylamino)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 154617358
N-[(2S,3R)-1-(azetidine-1-carbonyl)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
CID 154616987
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide;hydrate
CID 169492940
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide;methane
CID 172875778
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 137461229
1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 177365847
N-[(2S,3S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461230
benzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 154617474
N-[1-(cyclobutanecarbonyl)-2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 171765116
N-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137469778

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide (CID 137461531) is N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@H]1CCN(C(=O)N2CCC2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1F.
What is the InChIKey of N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is HGEOLHODCLNSFY-SFTDATJTSA-N. The full InChI is InChI=1S/C23H27F2N3O3S/c1-2-32(30,31)26-20-10-13-28(23(29)27-11-5-12-27)21(20)15-17-7-4-9-19(22(17)25)16-6-3-8-18(24)14-16/h3-4,6-9,14,20-21,26H,2,5,10-13,15H2,1H3/t20-,21-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide?
N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 463.55 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 137461531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).