N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide

C12H15BrF2N2O2S — CID 137461747

IUPACN-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide
SMILESO=S(=O)(CF)N[C@H]1CCN[C@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C12H15BrF2N2O2S/c13-9-3-1-2-8(12(9)15)6-11-10(4-5-16-11)17-20(18,19)7-14/h1-3,10-11,16-17H,4-7H2/t10-,11-/m0/s1
InChIKeyRFVJVCJJUITCMU-QWRGUYRKSA-N
MW369.23 g/mol
LogP1.71
Rot. Bonds5

About N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide

N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide (PubChem CID 137461747) has the molecular formula C12H15BrF2N2O2S and a molecular weight of 369.23 g/mol. Its IUPAC name is N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide
PubChem CID137461747
Molecular FormulaC12H15BrF2N2O2S
Molecular Weight369.23 g/mol
Exact Mass368.00
IUPAC NameN-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide
SMILESO=S(=O)(CF)N[C@H]1CCN[C@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C12H15BrF2N2O2S/c13-9-3-1-2-8(12(9)15)6-11-10(4-5-16-11)17-20(18,19)7-14/h1-3,10-11,16-17H,4-7H2/t10-,11-/m0/s1
InChIKeyRFVJVCJJUITCMU-QWRGUYRKSA-N
XLogP1.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide;hydrochloride
CID 165393569
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137461254
(2S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine
CID 177365845
(2S,3S)-N-[(1-fluorocyclopropyl)sulfonimidoyl]-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]pyrrolidin-3-amine
CID 177365740
N-[2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461238
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461767
2-[2-[2-[[3-(ethylsulfonylamino)pyrrolidin-2-yl]methyl]phenyl]phenyl]butanoic acid
CID 175489051
2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-N-methylpyrrolidin-3-amine
CID 137471144
N-[(2R,3R)-2-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461339
N-[2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
CID 137461974
3-bromo-2-fluoro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 120706286
3-bromo-2-fluoro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 120707137

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide?
The IUPAC name of N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide (CID 137461747) is N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide?
The canonical SMILES for N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide is O=S(=O)(CF)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]-1-fluoromethanesulfonamide?
The InChIKey is RFVJVCJJUITCMU-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H15BrF2N2O2S/c13-9-3-1-2-8(12(9)15)6-11-10(4-5-16-11)17-20(18,19)7-14/h1-3,10-11,16-17H,4-7H2/t10-,11-/m0/s1.
What are the key properties of N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide?
N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide has a molecular weight of 369.23 g/mol, XLogP of 1.71, 5 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]-1-fluoromethanesulfonamide is sourced from PubChem (CID 137461747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).