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

C24H29FN2O3S — CID 137461662

IUPACN-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCC1(C(=O)N2CC[C@H](NS(C)(=O)=O)[C@@H]2Cc2cccc(-c3cccc(F)c3)c2)CCC1
InChIInChI=1S/C24H29FN2O3S/c1-24(11-5-12-24)23(28)27-13-10-21(26-31(2,29)30)22(27)15-17-6-3-7-18(14-17)19-8-4-9-20(25)16-19/h3-4,6-9,14,16,21-22,26H,5,10-13,15H2,1-2H3/t21-,22-/m0/s1
InChIKeyFQSCXRUQDMFEKL-VXKWHMMOSA-N
MW444.57 g/mol
LogP3.74
Rot. Bonds6

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

N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 137461662) has the molecular formula C24H29FN2O3S and a molecular weight of 444.57 g/mol. Its IUPAC name is N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID137461662
Molecular FormulaC24H29FN2O3S
Molecular Weight444.57 g/mol
Exact Mass444.19
IUPAC NameN-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCC1(C(=O)N2CC[C@H](NS(C)(=O)=O)[C@@H]2Cc2cccc(-c3cccc(F)c3)c2)CCC1
InChIInChI=1S/C24H29FN2O3S/c1-24(11-5-12-24)23(28)27-13-10-21(26-31(2,29)30)22(27)15-17-6-3-7-18(14-17)19-8-4-9-20(25)16-19/h3-4,6-9,14,16,21-22,26H,5,10-13,15H2,1-2H3/t21-,22-/m0/s1
InChIKeyFQSCXRUQDMFEKL-VXKWHMMOSA-N
XLogP3.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137462085
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461267
N-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137469778
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-[(2R,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461386
N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461183
(1-methylcyclopropyl)methyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461947
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
[(2S,3S)-2-[[3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone
CID 177365969
N-[(2S,3S)-1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460945

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide (CID 137461662) is N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide is CC1(C(=O)N2CC[C@H](NS(C)(=O)=O)[C@@H]2Cc2cccc(-c3cccc(F)c3)c2)CCC1.
What is the InChIKey of N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is FQSCXRUQDMFEKL-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H29FN2O3S/c1-24(11-5-12-24)23(28)27-13-10-21(26-31(2,29)30)22(27)15-17-6-3-7-18(14-17)19-8-4-9-20(25)16-19/h3-4,6-9,14,16,21-22,26H,5,10-13,15H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 444.57 g/mol, XLogP of 3.74, 6 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-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137461662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).