N-[2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide

C12H16BrFN2O2S — CID 137461238

IUPACN-[2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCNC1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H16BrFN2O2S/c1-19(17,18)16-11-4-5-15-12(11)7-8-2-3-10(14)9(13)6-8/h2-3,6,11-12,15-16H,4-5,7H2,1H3
InChIKeyQXJGPCZMAAWGCQ-UHFFFAOYSA-N
MW351.24 g/mol
LogP1.41
Rot. Bonds4

About N-[2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide

N-[2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 137461238) has the molecular formula C12H16BrFN2O2S and a molecular weight of 351.24 g/mol. Its IUPAC name is N-[2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID137461238
Molecular FormulaC12H16BrFN2O2S
Molecular Weight351.24 g/mol
Exact Mass350.01
IUPAC NameN-[2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCNC1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H16BrFN2O2S/c1-19(17,18)16-11-4-5-15-12(11)7-8-2-3-10(14)9(13)6-8/h2-3,6,11-12,15-16H,4-5,7H2,1H3
InChIKeyQXJGPCZMAAWGCQ-UHFFFAOYSA-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-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461767
N-[2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
CID 137461974
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137461254
N-[1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-4-yl]methanesulfonamide
CID 87021342
N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide
CID 137461747
4-[(3-bromo-4-fluorophenyl)methyl]azepane
CID 83262334
2-[(3-bromo-4-fluorophenyl)methyl]-N-ethylcycloheptan-1-amine
CID 63403426
2-bromo-4-[(3-bromo-2-methylcyclopentyl)methyl]-1-fluorobenzene
CID 64907534
N-[(3S)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 155054694
N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-methylsulfonylcyclopropane-1-carboxamide
CID 166211002
N-[(3-bromo-4-fluorophenyl)methyl]-2-methylcyclopropan-1-amine
CID 62397492
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905810

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide (CID 137461238) is N-[2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)NC1CCNC1Cc1ccc(F)c(Br)c1.
What is the InChIKey of N-[2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is QXJGPCZMAAWGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2S/c1-19(17,18)16-11-4-5-15-12(11)7-8-2-3-10(14)9(13)6-8/h2-3,6,11-12,15-16H,4-5,7H2,1H3.
What are the key properties of N-[2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
N-[2-[(3-bromo-4-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-[2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137461238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).