N-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfinamide

C23H27ClF2N2O2S — CID 155044631

IUPACN-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfinamide
SMILESCCS(=O)N[C@H]1[C@@H](F)CN(C(=O)C(C)C)[C@H]1Cc1cccc(-c2cccc(Cl)c2)c1F
InChIInChI=1S/C23H27ClF2N2O2S/c1-4-31(30)27-22-19(25)13-28(23(29)14(2)3)20(22)12-16-8-6-10-18(21(16)26)15-7-5-9-17(24)11-15/h5-11,14,19-20,22,27H,4,12-13H2,1-3H3/t19-,20-,22-,31?/m0/s1
InChIKeyUQEBAMWHSSGFOM-FDBBCSSHSA-N
MW469.00 g/mol
LogP4.54
Rot. Bonds7

About N-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfinamide

N-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfinamide (PubChem CID 155044631) has the molecular formula C23H27ClF2N2O2S and a molecular weight of 469.00 g/mol. Its IUPAC name is N-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfinamide.

Molecular Properties

Compound NameN-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfinamide
PubChem CID155044631
Molecular FormulaC23H27ClF2N2O2S
Molecular Weight469.00 g/mol
Exact Mass468.14
IUPAC NameN-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfinamide
SMILESCCS(=O)N[C@H]1[C@@H](F)CN(C(=O)C(C)C)[C@H]1Cc1cccc(-c2cccc(Cl)c2)c1F
InChIInChI=1S/C23H27ClF2N2O2S/c1-4-31(30)27-22-19(25)13-28(23(29)14(2)3)20(22)12-16-8-6-10-18(21(16)26)15-7-5-9-17(24)11-15/h5-11,14,19-20,22,27H,4,12-13H2,1-3H3/t19-,20-,22-,31?/m0/s1
InChIKeyUQEBAMWHSSGFOM-FDBBCSSHSA-N
XLogP4.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.00
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3R*,4S*)-1-acetyl-4-isopropyl-3-pyrrolidinyl]-1-(3-chlorophenyl)methanesulfonamide
CID 72875663
2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide
CID 52883797
1-butyl-N-[1-[(2S)-4-[(4-chlorophenyl)methylsulfonyl]piperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 70337578
1-butyl-N-[1-[(2S)-4-[(3-chlorophenyl)methylsulfonyl]piperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 70337580
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2,5-difluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137460777
N-[(2R,3R)-2-[(3-phenylphenyl)methyl]-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460876
N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460877
N-[2-[(3-phenylphenyl)methyl]-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460878
N-[(2R,3R)-1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460944
N-[(2S,3S)-1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460945
N-[1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460947
N-[(2S,3S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460951

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfinamide?
The IUPAC name of N-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfinamide (CID 155044631) is N-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfinamide.
What is the SMILES notation for N-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfinamide?
The canonical SMILES for N-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfinamide is CCS(=O)N[C@H]1[C@@H](F)CN(C(=O)C(C)C)[C@H]1Cc1cccc(-c2cccc(Cl)c2)c1F.
What is the InChIKey of N-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfinamide?
The InChIKey is UQEBAMWHSSGFOM-FDBBCSSHSA-N. The full InChI is InChI=1S/C23H27ClF2N2O2S/c1-4-31(30)27-22-19(25)13-28(23(29)14(2)3)20(22)12-16-8-6-10-18(21(16)26)15-7-5-9-17(24)11-15/h5-11,14,19-20,22,27H,4,12-13H2,1-3H3/t19-,20-,22-,31?/m0/s1.
What are the key properties of N-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfinamide?
N-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfinamide has a molecular weight of 469.00 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfinamide is sourced from PubChem (CID 155044631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).