N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide

C17H22BrFN2O3S — CID 137461183

IUPACN-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(C(=O)C2(F)CCC2)[C@H]1Cc1cccc(Br)c1
InChIInChI=1S/C17H22BrFN2O3S/c1-25(23,24)20-14-6-9-21(16(22)17(19)7-3-8-17)15(14)11-12-4-2-5-13(18)10-12/h2,4-5,10,14-15,20H,3,6-9,11H2,1H3/t14-,15-/m0/s1
InChIKeyZDFFANQUDIYBCY-GJZGRUSLSA-N
MW433.34 g/mol
LogP2.40
Rot. Bonds5

About N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide

N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 137461183) has the molecular formula C17H22BrFN2O3S and a molecular weight of 433.34 g/mol. Its IUPAC name is N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID137461183
Molecular FormulaC17H22BrFN2O3S
Molecular Weight433.34 g/mol
Exact Mass432.05
IUPAC NameN-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(C(=O)C2(F)CCC2)[C@H]1Cc1cccc(Br)c1
InChIInChI=1S/C17H22BrFN2O3S/c1-25(23,24)20-14-6-9-21(16(22)17(19)7-3-8-17)15(14)11-12-4-2-5-13(18)10-12/h2,4-5,10,14-15,20H,3,6-9,11H2,1H3/t14-,15-/m0/s1
InChIKeyZDFFANQUDIYBCY-GJZGRUSLSA-N
XLogP2.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(3-bromophenyl)methyl]-1-(3-ethenylazetidine-1-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 169083887
(2S,3S)-3-(bromomethylsulfonylamino)-2-[(3-bromophenyl)methyl]pyrrolidine-1-carboxylic acid
CID 137460978
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461267
N-[2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137462102
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137462085
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-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
(1-methylcyclopropyl)methyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461947
methyl 2-[(3-fluorophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137469744
tert-butyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461347

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide (CID 137461183) is N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCN(C(=O)C2(F)CCC2)[C@H]1Cc1cccc(Br)c1.
What is the InChIKey of N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is ZDFFANQUDIYBCY-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H22BrFN2O3S/c1-25(23,24)20-14-6-9-21(16(22)17(19)7-3-8-17)15(14)11-12-4-2-5-13(18)10-12/h2,4-5,10,14-15,20H,3,6-9,11H2,1H3/t14-,15-/m0/s1.
What are the key properties of N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 433.34 g/mol, XLogP of 2.40, 5 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-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137461183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).