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

C12H14BrF3N2O2S — CID 137461443

IUPACN-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide
SMILESO=S(=O)(N[C@H]1CCN[C@H]1Cc1cccc(Br)c1F)C(F)F
InChIInChI=1S/C12H14BrF3N2O2S/c13-8-3-1-2-7(11(8)14)6-10-9(4-5-17-10)18-21(19,20)12(15)16/h1-3,9-10,12,17-18H,4-6H2/t9-,10-/m0/s1
InChIKeyYXILEYUSJNRJCH-UWVGGRQHSA-N
MW387.22 g/mol
LogP2.00
Rot. Bonds5

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

N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide (PubChem CID 137461443) has the molecular formula C12H14BrF3N2O2S and a molecular weight of 387.22 g/mol. Its IUPAC name is N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide
PubChem CID137461443
Molecular FormulaC12H14BrF3N2O2S
Molecular Weight387.22 g/mol
Exact Mass385.99
IUPAC NameN-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide
SMILESO=S(=O)(N[C@H]1CCN[C@H]1Cc1cccc(Br)c1F)C(F)F
InChIInChI=1S/C12H14BrF3N2O2S/c13-8-3-1-2-7(11(8)14)6-10-9(4-5-17-10)18-21(19,20)12(15)16/h1-3,9-10,12,17-18H,4-6H2/t9-,10-/m0/s1
InChIKeyYXILEYUSJNRJCH-UWVGGRQHSA-N
XLogP2.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 52.00
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-[(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-(fluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid
CID 137461065
N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461210
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
N-[2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461238
N-[(2R,3R)-2-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461636
N-[(2S,3S)-2-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461639
N-[2-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461641
N-[(2S,3S)-2-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide
CID 137461745

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide (CID 137461443) is N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide is O=S(=O)(N[C@H]1CCN[C@H]1Cc1cccc(Br)c1F)C(F)F.
What is the InChIKey of N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide?
The InChIKey is YXILEYUSJNRJCH-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H14BrF3N2O2S/c13-8-3-1-2-7(11(8)14)6-10-9(4-5-17-10)18-21(19,20)12(15)16/h1-3,9-10,12,17-18H,4-6H2/t9-,10-/m0/s1.
What are the key properties of N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide?
N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide has a molecular weight of 387.22 g/mol, XLogP of 2.00, 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]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 137461443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).