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

C23H27FN2O4S — CID 137460794

IUPACN-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(C(=O)C2(O)CCC2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C23H27FN2O4S/c1-31(29,30)25-20-9-12-26(22(27)23(28)10-4-11-23)21(20)14-16-5-2-6-17(13-16)18-7-3-8-19(24)15-18/h2-3,5-8,13,15,20-21,25,28H,4,9-12,14H2,1H3/t20-,21-/m0/s1
InChIKeyOBUZJVRTAKSPQH-SFTDATJTSA-N
MW446.54 g/mol
LogP2.47
Rot. Bonds6

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

N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 137460794) has the molecular formula C23H27FN2O4S and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID137460794
Molecular FormulaC23H27FN2O4S
Molecular Weight446.54 g/mol
Exact Mass446.17
IUPAC NameN-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(C(=O)C2(O)CCC2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C23H27FN2O4S/c1-31(29,30)25-20-9-12-26(22(27)23(28)10-4-11-23)21(20)14-16-5-2-6-17(13-16)18-7-3-8-19(24)15-18/h2-3,5-8,13,15,20-21,25,28H,4,9-12,14H2,1H3/t20-,21-/m0/s1
InChIKeyOBUZJVRTAKSPQH-SFTDATJTSA-N
XLogP2.47
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Oveporexton
CID 154617563
Firazorexton
CID 137460733
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]cyclopropanesulfonamide
CID 137460691
N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460720
N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460742
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide
CID 137460750
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2,5-difluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137460777
N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460808
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 137460817

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide (CID 137460794) is N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCN(C(=O)C2(O)CCC2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1.
What is the InChIKey of N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is OBUZJVRTAKSPQH-SFTDATJTSA-N. The full InChI is InChI=1S/C23H27FN2O4S/c1-31(29,30)25-20-9-12-26(22(27)23(28)10-4-11-23)21(20)14-16-5-2-6-17(13-16)18-7-3-8-19(24)15-18/h2-3,5-8,13,15,20-21,25,28H,4,9-12,14H2,1H3/t20-,21-/m0/s1.
What are the key properties of N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 446.54 g/mol, XLogP of 2.47, 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-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137460794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).