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

C22H27FN2O3S — CID 137461267

IUPACN-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)C(=O)N1CC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C22H27FN2O3S/c1-15(2)22(26)25-11-10-20(24-29(3,27)28)21(25)13-16-6-4-7-17(12-16)18-8-5-9-19(23)14-18/h4-9,12,14-15,20-21,24H,10-11,13H2,1-3H3/t20-,21-/m0/s1
InChIKeyVDASXYPDHRLMBI-SFTDATJTSA-N
MW418.53 g/mol
LogP3.21
Rot. Bonds6

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

N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 137461267) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID137461267
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC NameN-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)C(=O)N1CC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C22H27FN2O3S/c1-15(2)22(26)25-11-10-20(24-29(3,27)28)21(25)13-16-6-4-7-17(12-16)18-8-5-9-19(23)14-18/h4-9,12,14-15,20-21,24H,10-11,13H2,1-3H3/t20-,21-/m0/s1
InChIKeyVDASXYPDHRLMBI-SFTDATJTSA-N
XLogP3.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461386
N-[2-[[3-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461642
N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461108
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137462085
N-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137469778
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461662
N-[1-(2-methylbutanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461609
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide
CID 146297644
(2S,3S)-N-ethyl-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxamide
CID 137461333
N-[(2S,3S)-1-(2,2-difluoroacetyl)-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide
CID 137462211
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide
CID 146297629
N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-propanoylpyrrolidin-3-yl]methanesulfonamide
CID 137461172

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide (CID 137461267) is N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide is CC(C)C(=O)N1CC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cccc(F)c2)c1.
What is the InChIKey of N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is VDASXYPDHRLMBI-SFTDATJTSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-15(2)22(26)25-11-10-20(24-29(3,27)28)21(25)13-16-6-4-7-17(12-16)18-8-5-9-19(23)14-18/h4-9,12,14-15,20-21,24H,10-11,13H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 418.53 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137461267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).