N-[(2S,3R,4S)-4-fluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide

C19H22F2N2O2S — CID 154617031

IUPACN-[(2S,3R,4S)-4-fluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2F)NC[C@@H]1F
InChIInChI=1S/C19H22F2N2O2S/c1-2-26(24,25)23-19-16(20)12-22-17(19)11-14-9-6-10-15(18(14)21)13-7-4-3-5-8-13/h3-10,16-17,19,22-23H,2,11-12H2,1H3/t16-,17-,19-/m0/s1
InChIKeyHIMYPVRWAWPFBC-LNLFQRSKSA-N
MW380.46 g/mol
LogP2.65
Rot. Bonds6

About N-[(2S,3R,4S)-4-fluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide

N-[(2S,3R,4S)-4-fluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 154617031) has the molecular formula C19H22F2N2O2S and a molecular weight of 380.46 g/mol. Its IUPAC name is N-[(2S,3R,4S)-4-fluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R,4S)-4-fluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
PubChem CID154617031
Molecular FormulaC19H22F2N2O2S
Molecular Weight380.46 g/mol
Exact Mass380.14
IUPAC NameN-[(2S,3R,4S)-4-fluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2F)NC[C@@H]1F
InChIInChI=1S/C19H22F2N2O2S/c1-2-26(24,25)23-19-16(20)12-22-17(19)11-14-9-6-10-15(18(14)21)13-7-4-3-5-8-13/h3-10,16-17,19,22-23H,2,11-12H2,1H3/t16-,17-,19-/m0/s1
InChIKeyHIMYPVRWAWPFBC-LNLFQRSKSA-N
XLogP2.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]ethanesulfonamide
CID 154617199
N-[(3S,4R)-5-fluoro-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]ethanesulfonamide
CID 171803058
N-[6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 162749698
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
(2S,3R)-N-(ethylsulfonimidoyl)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-amine
CID 177365727
N-[(2S,3R)-1-(1,2-dihydroxy-2-methylpropyl)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 166729624
N-[(2S,3R,4S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617515
N-[(1R,3R,4R,5S)-2-(cyclopropanecarbonyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide
CID 178179852
N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(3-fluoroazetidine-1-carbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide
CID 178179907
(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid
CID 155025674
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,3R,4S)-4-fluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(2S,3R,4S)-4-fluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide (CID 154617031) is N-[(2S,3R,4S)-4-fluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(2S,3R,4S)-4-fluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(2S,3R,4S)-4-fluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2F)NC[C@@H]1F.
What is the InChIKey of N-[(2S,3R,4S)-4-fluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is HIMYPVRWAWPFBC-LNLFQRSKSA-N. The full InChI is InChI=1S/C19H22F2N2O2S/c1-2-26(24,25)23-19-16(20)12-22-17(19)11-14-9-6-10-15(18(14)21)13-7-4-3-5-8-13/h3-10,16-17,19,22-23H,2,11-12H2,1H3/t16-,17-,19-/m0/s1.
What are the key properties of N-[(2S,3R,4S)-4-fluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide?
N-[(2S,3R,4S)-4-fluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 380.46 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S)-4-fluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 154617031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).