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

C24H29FN2O4S — CID 137461233

IUPACN-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)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(-c2ccccc2)c1F
InChIInChI=1S/C24H29FN2O4S/c1-24(2,29)23(28)27-14-13-20(26-32(30,31)18-11-12-18)21(27)15-17-9-6-10-19(22(17)25)16-7-4-3-5-8-16/h3-10,18,20-21,26,29H,11-15H2,1-2H3/t20-,21-/m0/s1
InChIKeyWHMRQYSCXVWICQ-SFTDATJTSA-N
MW460.57 g/mol
LogP2.86
Rot. Bonds7

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

N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide (PubChem CID 137461233) has the molecular formula C24H29FN2O4S and a molecular weight of 460.57 g/mol. Its IUPAC name is N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide
PubChem CID137461233
Molecular FormulaC24H29FN2O4S
Molecular Weight460.57 g/mol
Exact Mass460.18
IUPAC NameN-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)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(-c2ccccc2)c1F
InChIInChI=1S/C24H29FN2O4S/c1-24(2,29)23(28)27-14-13-20(26-32(30,31)18-11-12-18)21(27)15-17-9-6-10-19(22(17)25)16-7-4-3-5-8-16/h3-10,18,20-21,26,29H,11-15H2,1-2H3/t20-,21-/m0/s1
InChIKeyWHMRQYSCXVWICQ-SFTDATJTSA-N
XLogP2.86
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 137461229
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]methanesulfonamide;hydrate
CID 169492940
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
N-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfinamide
CID 177365719
N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(2-hydroxy-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]cyclopropanesulfonamide
CID 162749693
1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(N,S-dimethylsulfinimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 177365913
methyl 2-[(2-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137460984
CID 177365797
CID 177365797
ethyl (2R,3R)-2-[(2-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137461392

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide?
The IUPAC name of N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide (CID 137461233) is N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)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(-c2ccccc2)c1F.
What is the InChIKey of N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide?
The InChIKey is WHMRQYSCXVWICQ-SFTDATJTSA-N. The full InChI is InChI=1S/C24H29FN2O4S/c1-24(2,29)23(28)27-14-13-20(26-32(30,31)18-11-12-18)21(27)15-17-9-6-10-19(22(17)25)16-7-4-3-5-8-16/h3-10,18,20-21,26,29H,11-15H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide?
N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide has a molecular weight of 460.57 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide is sourced from PubChem (CID 137461233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).