N-[(2S,3R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide

C22H22ClF3N2O3S — CID 154616984

IUPACN-[(2S,3R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cccc(Cl)c3)c2F)N(C(=O)C2CC2)CC1(F)F
InChIInChI=1S/C22H22ClF3N2O3S/c1-32(30,31)27-20-18(28(12-22(20,25)26)21(29)13-8-9-13)11-15-5-3-7-17(19(15)24)14-4-2-6-16(23)10-14/h2-7,10,13,18,20,27H,8-9,11-12H2,1H3/t18-,20+/m0/s1
InChIKeyNZTMCFUYNHIYQJ-AZUAARDMSA-N
MW486.94 g/mol
LogP3.86
Rot. Bonds6

About N-[(2S,3R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide

N-[(2S,3R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide (PubChem CID 154616984) has the molecular formula C22H22ClF3N2O3S and a molecular weight of 486.94 g/mol. Its IUPAC name is N-[(2S,3R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
PubChem CID154616984
Molecular FormulaC22H22ClF3N2O3S
Molecular Weight486.94 g/mol
Exact Mass486.10
IUPAC NameN-[(2S,3R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cccc(Cl)c3)c2F)N(C(=O)C2CC2)CC1(F)F
InChIInChI=1S/C22H22ClF3N2O3S/c1-32(30,31)27-20-18(28(12-22(20,25)26)21(29)13-8-9-13)11-15-5-3-7-17(19(15)24)14-4-2-6-16(23)10-14/h2-7,10,13,18,20,27H,8-9,11-12H2,1H3/t18-,20+/m0/s1
InChIKeyNZTMCFUYNHIYQJ-AZUAARDMSA-N
XLogP3.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-Chloro-6-fluorophenyl)-N-{4-[(dimethylamino)methyl]-1-methanesulfonylpyrrolidin-3-YL}acetamide
CID 91910999
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-[(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)-1-(cyclobutanecarbonyl)-2-[[2,5-difluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137460777
N-[(2R,3R)-1-(2,2-difluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460853
N-[(2S,3S)-1-(2,2-difluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460856
N-[1-(2,2-difluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460857
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide (CID 154616984) is N-[(2S,3R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cccc(Cl)c3)c2F)N(C(=O)C2CC2)CC1(F)F.
What is the InChIKey of N-[(2S,3R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide?
The InChIKey is NZTMCFUYNHIYQJ-AZUAARDMSA-N. The full InChI is InChI=1S/C22H22ClF3N2O3S/c1-32(30,31)27-20-18(28(12-22(20,25)26)21(29)13-8-9-13)11-15-5-3-7-17(19(15)24)14-4-2-6-16(23)10-14/h2-7,10,13,18,20,27H,8-9,11-12H2,1H3/t18-,20+/m0/s1.
What are the key properties of N-[(2S,3R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide has a molecular weight of 486.94 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 154616984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).