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

C14H16BrF3N2O5S2 — CID 167319813

IUPACN-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]-N-methylsulfonylmethanesulfonamide
SMILESCC[C@H](N1Cc2cc(Br)cc(N(S(C)(=O)=O)S(C)(=O)=O)c2C1=O)C(F)(F)F
InChIInChI=1S/C14H16BrF3N2O5S2/c1-4-11(14(16,17)18)19-7-8-5-9(15)6-10(12(8)13(19)21)20(26(2,22)23)27(3,24)25/h5-6,11H,4,7H2,1-3H3/t11-/m0/s1
InChIKeyHRVAYHDSDOPMLI-NSHDSACASA-N
MW493.32 g/mol
LogP2.47
Rot. Bonds5

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

N-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]-N-methylsulfonylmethanesulfonamide (PubChem CID 167319813) has the molecular formula C14H16BrF3N2O5S2 and a molecular weight of 493.32 g/mol. Its IUPAC name is N-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]-N-methylsulfonylmethanesulfonamide
PubChem CID167319813
Molecular FormulaC14H16BrF3N2O5S2
Molecular Weight493.32 g/mol
Exact Mass491.96
IUPAC NameN-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]-N-methylsulfonylmethanesulfonamide
SMILESCC[C@H](N1Cc2cc(Br)cc(N(S(C)(=O)=O)S(C)(=O)=O)c2C1=O)C(F)(F)F
InChIInChI=1S/C14H16BrF3N2O5S2/c1-4-11(14(16,17)18)19-7-8-5-9(15)6-10(12(8)13(19)21)20(26(2,22)23)27(3,24)25/h5-6,11H,4,7H2,1-3H3/t11-/m0/s1
InChIKeyHRVAYHDSDOPMLI-NSHDSACASA-N
XLogP2.47
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]-N-methylsulfonylmethanesulfonamide (CID 167319813) is N-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]-N-methylsulfonylmethanesulfonamide is CC[C@H](N1Cc2cc(Br)cc(N(S(C)(=O)=O)S(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]-N-methylsulfonylmethanesulfonamide?
The InChIKey is HRVAYHDSDOPMLI-NSHDSACASA-N. The full InChI is InChI=1S/C14H16BrF3N2O5S2/c1-4-11(14(16,17)18)19-7-8-5-9(15)6-10(12(8)13(19)21)20(26(2,22)23)27(3,24)25/h5-6,11H,4,7H2,1-3H3/t11-/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]-N-methylsulfonylmethanesulfonamide?
N-[6-bromo-3-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-isoindol-4-yl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 493.32 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 167319813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).