N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide

C24H27FN2O3S — CID 137460742

IUPACN-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(C(=O)C23CC(C2)C3)[C@H]1Cc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C24H27FN2O3S/c1-31(29,30)26-21-8-9-27(23(28)24-13-17(14-24)15-24)22(21)11-16-4-2-5-18(10-16)19-6-3-7-20(25)12-19/h2-7,10,12,17,21-22,26H,8-9,11,13-15H2,1H3/t17?,21-,22-,24?/m0/s1
InChIKeyRPMPWWLGBNJUSE-SPIXXRJKSA-N
MW442.56 g/mol
LogP3.35
Rot. Bonds6

About N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide

N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 137460742) has the molecular formula C24H27FN2O3S and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID137460742
Molecular FormulaC24H27FN2O3S
Molecular Weight442.56 g/mol
Exact Mass442.17
IUPAC NameN-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(C(=O)C23CC(C2)C3)[C@H]1Cc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C24H27FN2O3S/c1-31(29,30)26-21-8-9-27(23(28)24-13-17(14-24)15-24)22(21)11-16-4-2-5-18(10-16)19-6-3-7-20(25)12-19/h2-7,10,12,17,21-22,26H,8-9,11,13-15H2,1H3/t17?,21-,22-,24?/m0/s1
InChIKeyRPMPWWLGBNJUSE-SPIXXRJKSA-N
XLogP3.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Firazorexton
CID 137460733
N-(3-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)propyl)methanesulfonamide
CID 71784608
N-{4-[(Dimethylamino)methyl]-1-methanesulfonylpyrrolidin-3-YL}-2-(4-fluorophenyl)acetamide
CID 91910996
N-{4-[(Dimethylamino)methyl]-1-methanesulfonylpyrrolidin-3-YL}-2-(3-fluorophenyl)acetamide
CID 91923093
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(methylsulfonyl)tetrahydro-1H-pyrrol-3-yl]-1-phenyl-1-cyclopentanecarboxamide
CID 91910983
N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}methanesulfonamide
CID 45215695
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]methanesulfonamide
CID 59651727
N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460654
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460655
N-[1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460656
N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460720
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide
CID 137460750

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide (CID 137460742) is N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCN(C(=O)C23CC(C2)C3)[C@H]1Cc1cccc(-c2cccc(F)c2)c1.
What is the InChIKey of N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is RPMPWWLGBNJUSE-SPIXXRJKSA-N. The full InChI is InChI=1S/C24H27FN2O3S/c1-31(29,30)26-21-8-9-27(23(28)24-13-17(14-24)15-24)22(21)11-16-4-2-5-18(10-16)19-6-3-7-20(25)12-19/h2-7,10,12,17,21-22,26H,8-9,11,13-15H2,1H3/t17?,21-,22-,24?/m0/s1.
What are the key properties of N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 442.56 g/mol, XLogP of 3.35, 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-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137460742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).