N-[(2S,3R,4S)-1-(bicyclo[2.2.0]hexane-2-carbonyl)-4-fluoro-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide

C26H30F2N2O3S — CID 155040899

IUPACN-[(2S,3R,4S)-1-(bicyclo[2.2.0]hexane-2-carbonyl)-4-fluoro-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1[C@@H](F)CN(C(=O)C2CC3CCC32)[C@H]1Cc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C26H30F2N2O3S/c1-2-34(32,33)29-25-23(28)15-30(26(31)22-14-19-9-10-21(19)22)24(25)12-16-5-3-6-17(11-16)18-7-4-8-20(27)13-18/h3-8,11,13,19,21-25,29H,2,9-10,12,14-15H2,1H3/t19?,21?,22?,23-,24-,25-/m0/s1
InChIKeyKMIRLBZDDHHVLW-TVEBJLCNSA-N
MW488.60 g/mol
LogP3.94
Rot. Bonds7

About N-[(2S,3R,4S)-1-(bicyclo[2.2.0]hexane-2-carbonyl)-4-fluoro-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide

N-[(2S,3R,4S)-1-(bicyclo[2.2.0]hexane-2-carbonyl)-4-fluoro-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 155040899) has the molecular formula C26H30F2N2O3S and a molecular weight of 488.60 g/mol. Its IUPAC name is N-[(2S,3R,4S)-1-(bicyclo[2.2.0]hexane-2-carbonyl)-4-fluoro-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R,4S)-1-(bicyclo[2.2.0]hexane-2-carbonyl)-4-fluoro-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
PubChem CID155040899
Molecular FormulaC26H30F2N2O3S
Molecular Weight488.60 g/mol
Exact Mass488.19
IUPAC NameN-[(2S,3R,4S)-1-(bicyclo[2.2.0]hexane-2-carbonyl)-4-fluoro-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1[C@@H](F)CN(C(=O)C2CC3CCC32)[C@H]1Cc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C26H30F2N2O3S/c1-2-34(32,33)29-25-23(28)15-30(26(31)22-14-19-9-10-21(19)22)24(25)12-16-5-3-6-17(11-16)18-7-4-8-20(27)13-18/h3-8,11,13,19,21-25,29H,2,9-10,12,14-15H2,1H3/t19?,21?,22?,23-,24-,25-/m0/s1
InChIKeyKMIRLBZDDHHVLW-TVEBJLCNSA-N
XLogP3.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 154617474
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
N-[(2S,3R,4S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617515
(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid
CID 155025674
N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617424
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137461254
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137462085
N-[(2S,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide
CID 154617125
N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154616997
benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate
CID 154617141
N-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 154617503
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461267

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S)-1-(bicyclo[2.2.0]hexane-2-carbonyl)-4-fluoro-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(2S,3R,4S)-1-(bicyclo[2.2.0]hexane-2-carbonyl)-4-fluoro-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide (CID 155040899) is N-[(2S,3R,4S)-1-(bicyclo[2.2.0]hexane-2-carbonyl)-4-fluoro-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(2S,3R,4S)-1-(bicyclo[2.2.0]hexane-2-carbonyl)-4-fluoro-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(2S,3R,4S)-1-(bicyclo[2.2.0]hexane-2-carbonyl)-4-fluoro-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@H]1[C@@H](F)CN(C(=O)C2CC3CCC32)[C@H]1Cc1cccc(-c2cccc(F)c2)c1.
What is the InChIKey of N-[(2S,3R,4S)-1-(bicyclo[2.2.0]hexane-2-carbonyl)-4-fluoro-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is KMIRLBZDDHHVLW-TVEBJLCNSA-N. The full InChI is InChI=1S/C26H30F2N2O3S/c1-2-34(32,33)29-25-23(28)15-30(26(31)22-14-19-9-10-21(19)22)24(25)12-16-5-3-6-17(11-16)18-7-4-8-20(27)13-18/h3-8,11,13,19,21-25,29H,2,9-10,12,14-15H2,1H3/t19?,21?,22?,23-,24-,25-/m0/s1.
What are the key properties of N-[(2S,3R,4S)-1-(bicyclo[2.2.0]hexane-2-carbonyl)-4-fluoro-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide?
N-[(2S,3R,4S)-1-(bicyclo[2.2.0]hexane-2-carbonyl)-4-fluoro-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 488.60 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S)-1-(bicyclo[2.2.0]hexane-2-carbonyl)-4-fluoro-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 155040899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).