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

C23H27ClF2N2O3S — CID 154617287

IUPACN-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1[C@@H](F)CN(C(=O)C(C)C)[C@H]1Cc1cccc(-c2cccc(Cl)c2)c1F
InChIInChI=1S/C23H27ClF2N2O3S/c1-4-32(30,31)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-/m0/s1
InChIKeyVNTULMUQVGBVRH-ONTIZHBOSA-N
MW485.00 g/mol
LogP4.20
Rot. Bonds7

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

N-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 154617287) has the molecular formula C23H27ClF2N2O3S and a molecular weight of 485.00 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]ethanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
PubChem CID154617287
Molecular FormulaC23H27ClF2N2O3S
Molecular Weight485.00 g/mol
Exact Mass484.14
IUPAC NameN-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1[C@@H](F)CN(C(=O)C(C)C)[C@H]1Cc1cccc(-c2cccc(Cl)c2)c1F
InChIInChI=1S/C23H27ClF2N2O3S/c1-4-32(30,31)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-/m0/s1
InChIKeyVNTULMUQVGBVRH-ONTIZHBOSA-N
XLogP4.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.00
LogP ≤ 54.20
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-(1-(4-(4-Chlorophenyl)piperidin-1-yl)-3-methyl-1-oxobutan-2-yl)(phenyl)methanesulfonamide
CID 57888688
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-[(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

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]ethanesulfonamide?
The IUPAC name of N-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide (CID 154617287) is N-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide.
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]ethanesulfonamide?
The canonical SMILES for N-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=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]ethanesulfonamide?
The InChIKey is VNTULMUQVGBVRH-ONTIZHBOSA-N. The full InChI is InChI=1S/C23H27ClF2N2O3S/c1-4-32(30,31)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-/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]ethanesulfonamide?
N-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 485.00 g/mol, XLogP of 4.20, 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)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 154617287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).