N-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]methanesulfonamide

C13H14BrF3N2O3S — CID 155384146

IUPACN-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]methanesulfonamide
SMILESCC[C@H](N1Cc2cc(Br)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F
InChIInChI=1S/C13H14BrF3N2O3S/c1-3-10(13(15,16)17)19-6-7-4-8(14)5-9(11(7)12(19)20)18-23(2,21)22/h4-5,10,18H,3,6H2,1-2H3/t10-/m0/s1
InChIKeyJQJILSLPSMVPSR-JTQLQIEISA-N
MW415.23 g/mol
LogP3.12
Rot. Bonds4

About N-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]methanesulfonamide

N-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]methanesulfonamide (PubChem CID 155384146) has the molecular formula C13H14BrF3N2O3S and a molecular weight of 415.23 g/mol. Its IUPAC name is N-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]methanesulfonamide
PubChem CID155384146
Molecular FormulaC13H14BrF3N2O3S
Molecular Weight415.23 g/mol
Exact Mass413.99
IUPAC NameN-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]methanesulfonamide
SMILESCC[C@H](N1Cc2cc(Br)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F
InChIInChI=1S/C13H14BrF3N2O3S/c1-3-10(13(15,16)17)19-6-7-4-8(14)5-9(11(7)12(19)20)18-23(2,21)22/h4-5,10,18H,3,6H2,1-2H3/t10-/m0/s1
InChIKeyJQJILSLPSMVPSR-JTQLQIEISA-N
XLogP3.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.23
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]methanesulfonamide?
The IUPAC name of N-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]methanesulfonamide (CID 155384146) is N-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]methanesulfonamide?
The canonical SMILES for N-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]methanesulfonamide is CC[C@H](N1Cc2cc(Br)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F.
What is the InChIKey of N-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]methanesulfonamide?
The InChIKey is JQJILSLPSMVPSR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14BrF3N2O3S/c1-3-10(13(15,16)17)19-6-7-4-8(14)5-9(11(7)12(19)20)18-23(2,21)22/h4-5,10,18H,3,6H2,1-2H3/t10-/m0/s1.
What are the key properties of N-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]methanesulfonamide?
N-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]methanesulfonamide has a molecular weight of 415.23 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]methanesulfonamide is sourced from PubChem (CID 155384146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).