N-[(2S,3R,4S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide

C23H24ClF3N2O3S — CID 154617404

IUPACN-[(2S,3R,4S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1[C@@H](F)CN(C(=O)C2CC2)[C@H]1Cc1cccc(-c2cc(F)cc(Cl)c2)c1F
InChIInChI=1S/C23H24ClF3N2O3S/c1-2-33(31,32)28-22-19(26)12-29(23(30)13-6-7-13)20(22)10-14-4-3-5-18(21(14)27)15-8-16(24)11-17(25)9-15/h3-5,8-9,11,13,19-20,22,28H,2,6-7,10,12H2,1H3/t19-,20-,22-/m0/s1
InChIKeyOFMGCRIEKOJTET-ONTIZHBOSA-N
MW500.97 g/mol
LogP4.09
Rot. Bonds7

About N-[(2S,3R,4S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide

N-[(2S,3R,4S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide (PubChem CID 154617404) has the molecular formula C23H24ClF3N2O3S and a molecular weight of 500.97 g/mol. Its IUPAC name is N-[(2S,3R,4S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R,4S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide
PubChem CID154617404
Molecular FormulaC23H24ClF3N2O3S
Molecular Weight500.97 g/mol
Exact Mass500.11
IUPAC NameN-[(2S,3R,4S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1[C@@H](F)CN(C(=O)C2CC2)[C@H]1Cc1cccc(-c2cc(F)cc(Cl)c2)c1F
InChIInChI=1S/C23H24ClF3N2O3S/c1-2-33(31,32)28-22-19(26)12-29(23(30)13-6-7-13)20(22)10-14-4-3-5-18(21(14)27)15-8-16(24)11-17(25)9-15/h3-5,8-9,11,13,19-20,22,28H,2,6-7,10,12H2,1H3/t19-,20-,22-/m0/s1
InChIKeyOFMGCRIEKOJTET-ONTIZHBOSA-N
XLogP4.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.97
LogP ≤ 54.09
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-[(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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(2S,3R,4S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide (CID 154617404) is N-[(2S,3R,4S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(2S,3R,4S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(2S,3R,4S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@H]1[C@@H](F)CN(C(=O)C2CC2)[C@H]1Cc1cccc(-c2cc(F)cc(Cl)c2)c1F.
What is the InChIKey of N-[(2S,3R,4S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is OFMGCRIEKOJTET-ONTIZHBOSA-N. The full InChI is InChI=1S/C23H24ClF3N2O3S/c1-2-33(31,32)28-22-19(26)12-29(23(30)13-6-7-13)20(22)10-14-4-3-5-18(21(14)27)15-8-16(24)11-17(25)9-15/h3-5,8-9,11,13,19-20,22,28H,2,6-7,10,12H2,1H3/t19-,20-,22-/m0/s1.
What are the key properties of N-[(2S,3R,4S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide?
N-[(2S,3R,4S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 500.97 g/mol, XLogP of 4.09, 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-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 154617404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).