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

C23H26F2N2O3S — CID 137460655

IUPACN-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(C(=O)C2CCC2)[C@H]1Cc1cc(F)cc(-c2cccc(F)c2)c1
InChIInChI=1S/C23H26F2N2O3S/c1-31(29,30)26-21-8-9-27(23(28)16-4-2-5-16)22(21)12-15-10-18(14-20(25)11-15)17-6-3-7-19(24)13-17/h3,6-7,10-11,13-14,16,21-22,26H,2,4-5,8-9,12H2,1H3/t21-,22-/m0/s1
InChIKeyBUNLBJPPLAHCDY-VXKWHMMOSA-N
MW448.54 g/mol
LogP3.49
Rot. Bonds6

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

N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 137460655) has the molecular formula C23H26F2N2O3S and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID137460655
Molecular FormulaC23H26F2N2O3S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC NameN-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(C(=O)C2CCC2)[C@H]1Cc1cc(F)cc(-c2cccc(F)c2)c1
InChIInChI=1S/C23H26F2N2O3S/c1-31(29,30)26-21-8-9-27(23(28)16-4-2-5-16)22(21)12-15-10-18(14-20(25)11-15)17-6-3-7-19(24)13-17/h3,6-7,10-11,13-14,16,21-22,26H,2,4-5,8-9,12H2,1H3/t21-,22-/m0/s1
InChIKeyBUNLBJPPLAHCDY-VXKWHMMOSA-N
XLogP3.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 10077258
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N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-4-fluorobenzenesulfonamide
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2-[3-(Methanesulfonylamino-methyl)-phenyl]-N-methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide (CID 137460655) is N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCN(C(=O)C2CCC2)[C@H]1Cc1cc(F)cc(-c2cccc(F)c2)c1.
What is the InChIKey of N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is BUNLBJPPLAHCDY-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H26F2N2O3S/c1-31(29,30)26-21-8-9-27(23(28)16-4-2-5-16)22(21)12-15-10-18(14-20(25)11-15)17-6-3-7-19(24)13-17/h3,6-7,10-11,13-14,16,21-22,26H,2,4-5,8-9,12H2,1H3/t21-,22-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 448.54 g/mol, XLogP of 3.49, 6 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-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137460655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).