N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide

C12H16BrFN2O2S — CID 137461210

IUPACN-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN[C@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C12H16BrFN2O2S/c1-19(17,18)16-10-5-6-15-11(10)7-8-3-2-4-9(13)12(8)14/h2-4,10-11,15-16H,5-7H2,1H3/t10-,11-/m0/s1
InChIKeyWOEYOLYJWVNEGI-QWRGUYRKSA-N
MW351.24 g/mol
LogP1.41
Rot. Bonds4

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

N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 137461210) has the molecular formula C12H16BrFN2O2S and a molecular weight of 351.24 g/mol. Its IUPAC name is N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID137461210
Molecular FormulaC12H16BrFN2O2S
Molecular Weight351.24 g/mol
Exact Mass350.01
IUPAC NameN-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN[C@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C12H16BrFN2O2S/c1-19(17,18)16-10-5-6-15-11(10)7-8-3-2-4-9(13)12(8)14/h2-4,10-11,15-16H,5-7H2,1H3/t10-,11-/m0/s1
InChIKeyWOEYOLYJWVNEGI-QWRGUYRKSA-N
XLogP1.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]propyl]methanesulfonamide
CID 47078002
N-[(3S)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]methanesulfonamide
CID 97064561
N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide
CID 11537729
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide
CID 11681699
N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460663
(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(difluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid
CID 137460940
(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide
CID 137460952
(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(fluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid
CID 137461065
(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-N,N-dimethylpyrrolidine-1-carboxamide
CID 137461163
N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461183
N-[(2R,3R)-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461235
N-[(2S,3S)-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461237

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide (CID 137461210) is N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCN[C@H]1Cc1cccc(Br)c1F.
What is the InChIKey of N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is WOEYOLYJWVNEGI-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H16BrFN2O2S/c1-19(17,18)16-10-5-6-15-11(10)7-8-3-2-4-9(13)12(8)14/h2-4,10-11,15-16H,5-7H2,1H3/t10-,11-/m0/s1.
What are the key properties of N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 351.24 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137461210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).