N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2,5-difluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide

C24H27F3N2O3S — CID 137460777

IUPACN-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2,5-difluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1CCN(C(=O)C2CCC2)[C@H]1Cc1cc(F)cc(-c2cccc(F)c2)c1F
InChIInChI=1S/C24H27F3N2O3S/c1-2-33(31,32)28-21-9-10-29(24(30)15-5-3-6-15)22(21)13-17-12-19(26)14-20(23(17)27)16-7-4-8-18(25)11-16/h4,7-8,11-12,14-15,21-22,28H,2-3,5-6,9-10,13H2,1H3/t21-,22-/m0/s1
InChIKeyDARNQTPELDILOJ-VXKWHMMOSA-N
MW480.55 g/mol
LogP4.02
Rot. Bonds7

About N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2,5-difluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide

N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2,5-difluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 137460777) has the molecular formula C24H27F3N2O3S and a molecular weight of 480.55 g/mol. Its IUPAC name is N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2,5-difluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2,5-difluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
PubChem CID137460777
Molecular FormulaC24H27F3N2O3S
Molecular Weight480.55 g/mol
Exact Mass480.17
IUPAC NameN-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2,5-difluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1CCN(C(=O)C2CCC2)[C@H]1Cc1cc(F)cc(-c2cccc(F)c2)c1F
InChIInChI=1S/C24H27F3N2O3S/c1-2-33(31,32)28-21-9-10-29(24(30)15-5-3-6-15)22(21)13-17-12-19(26)14-20(23(17)27)16-7-4-8-18(25)11-16/h4,7-8,11-12,14-15,21-22,28H,2-3,5-6,9-10,13H2,1H3/t21-,22-/m0/s1
InChIKeyDARNQTPELDILOJ-VXKWHMMOSA-N
XLogP4.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Oveporexton
CID 154617563
Firazorexton
CID 137460733
Cyclohexylalanine derived inhibitor, 17
CID 23647715
(1S,2S)-1-(dimethylcarbamoyl)-3-(1,1-dioxo-1$l^{6},3-thiazolidin-3-yl)-1-[4-(4-fluorophenyl)phenyl]-3-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895777
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)benzenesulfonamide
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CID 45268436
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-2,2,2-trifluoroethanesulfonamide
CID 45269276
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CID 45270806
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-3-fluorobenzenesulfonamide
CID 45273390
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)cyclopropanesulfonamide
CID 45273404
N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]methanesulfonamide
CID 118722422

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2,5-difluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2,5-difluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide (CID 137460777) is N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2,5-difluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2,5-difluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2,5-difluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@H]1CCN(C(=O)C2CCC2)[C@H]1Cc1cc(F)cc(-c2cccc(F)c2)c1F.
What is the InChIKey of N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2,5-difluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is DARNQTPELDILOJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H27F3N2O3S/c1-2-33(31,32)28-21-9-10-29(24(30)15-5-3-6-15)22(21)13-17-12-19(26)14-20(23(17)27)16-7-4-8-18(25)11-16/h4,7-8,11-12,14-15,21-22,28H,2-3,5-6,9-10,13H2,1H3/t21-,22-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2,5-difluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide?
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2,5-difluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 480.55 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2,5-difluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 137460777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).