N-[1-[3-(3-bromo-2-fluorophenyl)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]methanesulfonamide

C16H22BrFN2O3S — CID 137460664

IUPACN-[1-[3-(3-bromo-2-fluorophenyl)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)(Cc1cccc(Br)c1F)C(=O)N1CCC(NS(C)(=O)=O)C1
InChIInChI=1S/C16H22BrFN2O3S/c1-16(2,9-11-5-4-6-13(17)14(11)18)15(21)20-8-7-12(10-20)19-24(3,22)23/h4-6,12,19H,7-10H2,1-3H3
InChIKeyZEZZHPLVFNMCCX-UHFFFAOYSA-N
MW421.33 g/mol
LogP2.31
Rot. Bonds5

About N-[1-[3-(3-bromo-2-fluorophenyl)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]methanesulfonamide

N-[1-[3-(3-bromo-2-fluorophenyl)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 137460664) has the molecular formula C16H22BrFN2O3S and a molecular weight of 421.33 g/mol. Its IUPAC name is N-[1-[3-(3-bromo-2-fluorophenyl)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(3-bromo-2-fluorophenyl)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID137460664
Molecular FormulaC16H22BrFN2O3S
Molecular Weight421.33 g/mol
Exact Mass420.05
IUPAC NameN-[1-[3-(3-bromo-2-fluorophenyl)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)(Cc1cccc(Br)c1F)C(=O)N1CCC(NS(C)(=O)=O)C1
InChIInChI=1S/C16H22BrFN2O3S/c1-16(2,9-11-5-4-6-13(17)14(11)18)15(21)20-8-7-12(10-20)19-24(3,22)23/h4-6,12,19H,7-10H2,1-3H3
InChIKeyZEZZHPLVFNMCCX-UHFFFAOYSA-N
XLogP2.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)methanesulfonamide
CID 45268436
N-{4-[(Dimethylamino)methyl]-1-methanesulfonylpyrrolidin-3-YL}-2-(4-fluorophenyl)acetamide
CID 91910996
N-{4-[(Dimethylamino)methyl]-1-methanesulfonylpyrrolidin-3-YL}-2-(3-fluorophenyl)acetamide
CID 91923093
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]methanesulfonamide
CID 59651727
N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460636
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-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide
CID 137460952
N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461183
N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide
CID 137461276
N-[1-[3-(2-fluoro-3-phenylphenyl)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461431
N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1-fluoromethanesulfonamide
CID 137461446
tert-butyl (2R,3R)-2-[(3-bromo-4-fluorophenyl)methyl]-3-(methanesulfonamido)pyrrolidine-1-carboxylate
CID 137461598

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-bromo-2-fluorophenyl)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[3-(3-bromo-2-fluorophenyl)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]methanesulfonamide (CID 137460664) is N-[1-[3-(3-bromo-2-fluorophenyl)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[3-(3-bromo-2-fluorophenyl)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[3-(3-bromo-2-fluorophenyl)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]methanesulfonamide is CC(C)(Cc1cccc(Br)c1F)C(=O)N1CCC(NS(C)(=O)=O)C1.
What is the InChIKey of N-[1-[3-(3-bromo-2-fluorophenyl)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is ZEZZHPLVFNMCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O3S/c1-16(2,9-11-5-4-6-13(17)14(11)18)15(21)20-8-7-12(10-20)19-24(3,22)23/h4-6,12,19H,7-10H2,1-3H3.
What are the key properties of N-[1-[3-(3-bromo-2-fluorophenyl)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]methanesulfonamide?
N-[1-[3-(3-bromo-2-fluorophenyl)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 421.33 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-bromo-2-fluorophenyl)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137460664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).