N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide

C23H26F2N2O3S — CID 146297629

IUPACN-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide
SMILESC=CCCC(=O)N1CC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1
InChIInChI=1S/C23H26F2N2O3S/c1-3-4-8-23(28)27-10-9-21(26-31(2,29)30)22(27)12-16-6-5-7-17(11-16)18-13-19(24)15-20(25)14-18/h3,5-7,11,13-15,21-22,26H,1,4,8-10,12H2,2H3/t21-,22-/m0/s1
InChIKeyIKKKYXYEXJHQHE-VXKWHMMOSA-N
MW448.54 g/mol
LogP3.66
Rot. Bonds8

About N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide

N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 146297629) has the molecular formula C23H26F2N2O3S and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide
PubChem CID146297629
Molecular FormulaC23H26F2N2O3S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC NameN-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide
SMILESC=CCCC(=O)N1CC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1
InChIInChI=1S/C23H26F2N2O3S/c1-3-4-8-23(28)27-10-9-21(26-31(2,29)30)22(27)12-16-6-5-7-17(11-16)18-13-19(24)15-20(25)14-18/h3,5-7,11,13-15,21-22,26H,1,4,8-10,12H2,2H3/t21-,22-/m0/s1
InChIKeyIKKKYXYEXJHQHE-VXKWHMMOSA-N
XLogP3.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide
CID 146297644
N-[(2R,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461386
N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-propanoylpyrrolidin-3-yl]methanesulfonamide
CID 137461172
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461267
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137462085
N-[1-butanoyl-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide
CID 147041468
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461662
N-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137469778
N-[(2S,3S)-1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460945
tert-butyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461347
N-[1-(2-methylbutanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461609
(1-methylcyclopropyl)methyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461947

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide (CID 146297629) is N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide is C=CCCC(=O)N1CC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1.
What is the InChIKey of N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is IKKKYXYEXJHQHE-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H26F2N2O3S/c1-3-4-8-23(28)27-10-9-21(26-31(2,29)30)22(27)12-16-6-5-7-17(11-16)18-13-19(24)15-20(25)14-18/h3,5-7,11,13-15,21-22,26H,1,4,8-10,12H2,2H3/t21-,22-/m0/s1.
What are the key properties of N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 448.54 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 146297629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).