N-[4-[(5,6-dibromo-7-methoxy-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C17H13Br2F3N2O4S — CID 169261095

IUPACN-[4-[(5,6-dibromo-7-methoxy-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCOc1c(Br)c(Br)cc2c1CN(Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1)C2=O
InChIInChI=1S/C17H13Br2F3N2O4S/c1-28-15-12-8-24(16(25)11(12)6-13(18)14(15)19)7-9-2-4-10(5-3-9)23-29(26,27)17(20,21)22/h2-6,23H,7-8H2,1H3
InChIKeyGVUPBTHOBFBBLX-UHFFFAOYSA-N
MW558.17 g/mol
LogP4.64
Rot. Bonds5

About N-[4-[(5,6-dibromo-7-methoxy-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[4-[(5,6-dibromo-7-methoxy-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 169261095) has the molecular formula C17H13Br2F3N2O4S and a molecular weight of 558.17 g/mol. Its IUPAC name is N-[4-[(5,6-dibromo-7-methoxy-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-[(5,6-dibromo-7-methoxy-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID169261095
Molecular FormulaC17H13Br2F3N2O4S
Molecular Weight558.17 g/mol
Exact Mass555.89
IUPAC NameN-[4-[(5,6-dibromo-7-methoxy-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCOc1c(Br)c(Br)cc2c1CN(Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1)C2=O
InChIInChI=1S/C17H13Br2F3N2O4S/c1-28-15-12-8-24(16(25)11(12)6-13(18)14(15)19)7-9-2-4-10(5-3-9)23-29(26,27)17(20,21)22/h2-6,23H,7-8H2,1H3
InChIKeyGVUPBTHOBFBBLX-UHFFFAOYSA-N
XLogP4.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.17
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1-trifluoro-N-[4-[(5-fluoro-8-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]methanesulfonamide
CID 169261051
1,1,1-trifluoro-N-[4-[(4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]methanesulfonamide
CID 169261201
1,1,1-trifluoro-N-[4-[(3-methyl-7-oxo-4,5-dihydro-[1,2]oxazolo[5,4-c]pyridin-6-yl)methyl]phenyl]methanesulfonamide
CID 169261205
1,1,1-trifluoro-N-[4-[(8-oxo-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl]phenyl]methanesulfonamide
CID 169261007
methyl 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoate
CID 66690076
1,1,1-trifluoro-N-[4-[(3-fluoro-8-oxo-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]phenyl]methanesulfonamide
CID 169261194
N-methoxy-2-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carboxamide
CID 169179758
1,1,1-trifluoro-N-[4-[[8-oxo-2-(trifluoromethyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl]phenyl]methanesulfonamide
CID 169261170
4-bromo-2-[(4-chlorophenyl)methyl]-5,7-dimethoxy-3H-isoindol-1-one
CID 66890021
5-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3H-isoindol-1-one
CID 46838796
methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate
CID 58243740
7-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 177261613

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5,6-dibromo-7-methoxy-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[4-[(5,6-dibromo-7-methoxy-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 169261095) is N-[4-[(5,6-dibromo-7-methoxy-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[4-[(5,6-dibromo-7-methoxy-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[4-[(5,6-dibromo-7-methoxy-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide is COc1c(Br)c(Br)cc2c1CN(Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1)C2=O.
What is the InChIKey of N-[4-[(5,6-dibromo-7-methoxy-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is GVUPBTHOBFBBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2F3N2O4S/c1-28-15-12-8-24(16(25)11(12)6-13(18)14(15)19)7-9-2-4-10(5-3-9)23-29(26,27)17(20,21)22/h2-6,23H,7-8H2,1H3.
What are the key properties of N-[4-[(5,6-dibromo-7-methoxy-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[4-[(5,6-dibromo-7-methoxy-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 558.17 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5,6-dibromo-7-methoxy-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 169261095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).