N-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide

C22H24F3N3O3S — CID 137469778

IUPACN-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(C(=O)N2CC(F)(F)C2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C22H24F3N3O3S/c1-32(30,31)26-19-8-9-28(21(29)27-13-22(24,25)14-27)20(19)11-15-4-2-5-16(10-15)17-6-3-7-18(23)12-17/h2-7,10,12,19-20,26H,8-9,11,13-14H2,1H3/t19?,20-/m0/s1
InChIKeyDDDVCEWVLMPSMB-ANYOKISRSA-N
MW467.51 g/mol
LogP3.10
Rot. Bonds5

About N-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide

N-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 137469778) has the molecular formula C22H24F3N3O3S and a molecular weight of 467.51 g/mol. Its IUPAC name is N-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID137469778
Molecular FormulaC22H24F3N3O3S
Molecular Weight467.51 g/mol
Exact Mass467.15
IUPAC NameN-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(C(=O)N2CC(F)(F)C2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C22H24F3N3O3S/c1-32(30,31)26-19-8-9-28(21(29)27-13-22(24,25)14-27)20(19)11-15-4-2-5-16(10-15)17-6-3-7-18(23)12-17/h2-7,10,12,19-20,26H,8-9,11,13-14H2,1H3/t19?,20-/m0/s1
InChIKeyDDDVCEWVLMPSMB-ANYOKISRSA-N
XLogP3.10
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461267
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461662
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137462085
N-[(2R,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461386
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide
CID 146297644
(2S,3S)-N-ethyl-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxamide
CID 137461333
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide
CID 146297629
N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-propanoylpyrrolidin-3-yl]methanesulfonamide
CID 137461172
N-[1-(2-methylbutanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461609
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-[2-[[3-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461642

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide (CID 137469778) is N-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)NC1CCN(C(=O)N2CC(F)(F)C2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1.
What is the InChIKey of N-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is DDDVCEWVLMPSMB-ANYOKISRSA-N. The full InChI is InChI=1S/C22H24F3N3O3S/c1-32(30,31)26-19-8-9-28(21(29)27-13-22(24,25)14-27)20(19)11-15-4-2-5-16(10-15)17-6-3-7-18(23)12-17/h2-7,10,12,19-20,26H,8-9,11,13-14H2,1H3/t19?,20-/m0/s1.
What are the key properties of N-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 467.51 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137469778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).