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

C23H23ClF4N2O3S — CID 154617402

IUPACN-[(2S,3R)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cccc(Cl)c3F)c2F)N(C(=O)C2CC2)CC1(F)F
InChIInChI=1S/C23H23ClF4N2O3S/c1-2-34(32,33)29-21-18(30(12-23(21,27)28)22(31)13-9-10-13)11-14-5-3-6-15(19(14)25)16-7-4-8-17(24)20(16)26/h3-8,13,18,21,29H,2,9-12H2,1H3/t18-,21+/m0/s1
InChIKeyZRWDOTNFYWHSLE-GHTZIAJQSA-N
MW518.96 g/mol
LogP4.39
Rot. Bonds7

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

N-[(2S,3R)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide (PubChem CID 154617402) has the molecular formula C23H23ClF4N2O3S and a molecular weight of 518.96 g/mol. Its IUPAC name is N-[(2S,3R)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
PubChem CID154617402
Molecular FormulaC23H23ClF4N2O3S
Molecular Weight518.96 g/mol
Exact Mass518.11
IUPAC NameN-[(2S,3R)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cccc(Cl)c3F)c2F)N(C(=O)C2CC2)CC1(F)F
InChIInChI=1S/C23H23ClF4N2O3S/c1-2-34(32,33)29-21-18(30(12-23(21,27)28)22(31)13-9-10-13)11-14-5-3-6-15(19(14)25)16-7-4-8-17(24)20(16)26/h3-8,13,18,21,29H,2,9-12H2,1H3/t18-,21+/m0/s1
InChIKeyZRWDOTNFYWHSLE-GHTZIAJQSA-N
XLogP4.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.96
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(((S)-1-((R)-3-amino-4-(3-chlorophenyl)butanoyl)pyrrolidin-2-yl)methyl)cyclopropanesulfonamide
CID 45269123
N-[(3R*,4S*)-1-acetyl-4-isopropyl-3-pyrrolidinyl]-1-(3-chlorophenyl)methanesulfonamide
CID 72875663
CID 134808429
CID 134808429
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)-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-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(2S,3R)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide (CID 154617402) is N-[(2S,3R)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(2S,3R)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(2S,3R)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cccc(Cl)c3F)c2F)N(C(=O)C2CC2)CC1(F)F.
What is the InChIKey of N-[(2S,3R)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is ZRWDOTNFYWHSLE-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H23ClF4N2O3S/c1-2-34(32,33)29-21-18(30(12-23(21,27)28)22(31)13-9-10-13)11-14-5-3-6-15(19(14)25)16-7-4-8-17(24)20(16)26/h3-8,13,18,21,29H,2,9-12H2,1H3/t18-,21+/m0/s1.
What are the key properties of N-[(2S,3R)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide?
N-[(2S,3R)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 518.96 g/mol, XLogP of 4.39, 7 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-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 154617402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).