5-bromo-7-methyl-2-(3-methylbutan-2-yl)-3H-isoindol-1-one;deuterium monohydride;methane;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;N-[3-[7-methyl-2-(3-methylbutan-2-yl)-1-oxo-3H-isoindol-5-yl]phenyl]methanesulfonamide

C46H60Br3N3O6S — CID 160927101

IUPAC5-bromo-7-methyl-2-(3-methylbutan-2-yl)-3H-isoindol-1-one;deuterium monohydride;methane;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;N-[3-[7-methyl-2-(3-methylbutan-2-yl)-1-oxo-3H-isoindol-5-yl]phenyl]methanesulfonamide
SMILESC.COC(=O)c1c(C)cc(Br)cc1CBr.Cc1cc(-c2cccc(NS(C)(=O)=O)c2)cc2c1C(=O)N(C(C)C(C)C)C2.Cc1cc(Br)cc2c1C(=O)N(C(C)C(C)C)C2.[H][2H]
InChIInChI=1S/C21H26N2O3S.C14H18BrNO.C10H10Br2O2.CH4.H2/c1-13(2)15(4)23-12-18-10-17(9-14(3)20(18)21(23)24)16-7-6-8-19(11-16)22-27(5,25)26;1-8(2)10(4)16-7-11-6-12(15)5-9(3)13(11)14(16)17;1-6-3-8(12)4-7(5-11)9(6)10(13)14-2;;/h6-11,13,15,22H,12H2,1-5H3;5-6,8,10H,7H2,1-4H3;3-4H,5H2,1-2H3;1H4;1H/i;;;;1+1
InChIKeySSUACJXTCWKSAB-RCUQKECRSA-N
MW1023.79 g/mol
LogP12.11
Rot. Bonds9

About 5-bromo-7-methyl-2-(3-methylbutan-2-yl)-3H-isoindol-1-one;deuterium monohydride;methane;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;N-[3-[7-methyl-2-(3-methylbutan-2-yl)-1-oxo-3H-isoindol-5-yl]phenyl]methanesulfonamide

5-bromo-7-methyl-2-(3-methylbutan-2-yl)-3H-isoindol-1-one;deuterium monohydride;methane;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;N-[3-[7-methyl-2-(3-methylbutan-2-yl)-1-oxo-3H-isoindol-5-yl]phenyl]methanesulfonamide (PubChem CID 160927101) has the molecular formula C46H60Br3N3O6S and a molecular weight of 1023.79 g/mol. Its IUPAC name is 5-bromo-7-methyl-2-(3-methylbutan-2-yl)-3H-isoindol-1-one;deuterium monohydride;methane;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;N-[3-[7-methyl-2-(3-methylbutan-2-yl)-1-oxo-3H-isoindol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name5-bromo-7-methyl-2-(3-methylbutan-2-yl)-3H-isoindol-1-one;deuterium monohydride;methane;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;N-[3-[7-methyl-2-(3-methylbutan-2-yl)-1-oxo-3H-isoindol-5-yl]phenyl]methanesulfonamide
PubChem CID160927101
Molecular FormulaC46H60Br3N3O6S
Molecular Weight1023.79 g/mol
Exact Mass1020.18
IUPAC Name5-bromo-7-methyl-2-(3-methylbutan-2-yl)-3H-isoindol-1-one;deuterium monohydride;methane;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;N-[3-[7-methyl-2-(3-methylbutan-2-yl)-1-oxo-3H-isoindol-5-yl]phenyl]methanesulfonamide
SMILESC.COC(=O)c1c(C)cc(Br)cc1CBr.Cc1cc(-c2cccc(NS(C)(=O)=O)c2)cc2c1C(=O)N(C(C)C(C)C)C2.Cc1cc(Br)cc2c1C(=O)N(C(C)C(C)C)C2.[H][2H]
InChIInChI=1S/C21H26N2O3S.C14H18BrNO.C10H10Br2O2.CH4.H2/c1-13(2)15(4)23-12-18-10-17(9-14(3)20(18)21(23)24)16-7-6-8-19(11-16)22-27(5,25)26;1-8(2)10(4)16-7-11-6-12(15)5-9(3)13(11)14(16)17;1-6-3-8(12)4-7(5-11)9(6)10(13)14-2;;/h6-11,13,15,22H,12H2,1-5H3;5-6,8,10H,7H2,1-4H3;3-4H,5H2,1-2H3;1H4;1H/i;;;;1+1
InChIKeySSUACJXTCWKSAB-RCUQKECRSA-N
XLogP12.11
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.79
LogP ≤ 512.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-methyl-2-(3-methylbutan-2-yl)-3H-isoindol-1-one;deuterium monohydride;methane;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;N-[3-[7-methyl-2-(3-methylbutan-2-yl)-1-oxo-3H-isoindol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of 5-bromo-7-methyl-2-(3-methylbutan-2-yl)-3H-isoindol-1-one;deuterium monohydride;methane;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;N-[3-[7-methyl-2-(3-methylbutan-2-yl)-1-oxo-3H-isoindol-5-yl]phenyl]methanesulfonamide (CID 160927101) is 5-bromo-7-methyl-2-(3-methylbutan-2-yl)-3H-isoindol-1-one;deuterium monohydride;methane;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;N-[3-[7-methyl-2-(3-methylbutan-2-yl)-1-oxo-3H-isoindol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for 5-bromo-7-methyl-2-(3-methylbutan-2-yl)-3H-isoindol-1-one;deuterium monohydride;methane;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;N-[3-[7-methyl-2-(3-methylbutan-2-yl)-1-oxo-3H-isoindol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for 5-bromo-7-methyl-2-(3-methylbutan-2-yl)-3H-isoindol-1-one;deuterium monohydride;methane;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;N-[3-[7-methyl-2-(3-methylbutan-2-yl)-1-oxo-3H-isoindol-5-yl]phenyl]methanesulfonamide is C.COC(=O)c1c(C)cc(Br)cc1CBr.Cc1cc(-c2cccc(NS(C)(=O)=O)c2)cc2c1C(=O)N(C(C)C(C)C)C2.Cc1cc(Br)cc2c1C(=O)N(C(C)C(C)C)C2.[H][2H].
What is the InChIKey of 5-bromo-7-methyl-2-(3-methylbutan-2-yl)-3H-isoindol-1-one;deuterium monohydride;methane;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;N-[3-[7-methyl-2-(3-methylbutan-2-yl)-1-oxo-3H-isoindol-5-yl]phenyl]methanesulfonamide?
The InChIKey is SSUACJXTCWKSAB-RCUQKECRSA-N. The full InChI is InChI=1S/C21H26N2O3S.C14H18BrNO.C10H10Br2O2.CH4.H2/c1-13(2)15(4)23-12-18-10-17(9-14(3)20(18)21(23)24)16-7-6-8-19(11-16)22-27(5,25)26;1-8(2)10(4)16-7-11-6-12(15)5-9(3)13(11)14(16)17;1-6-3-8(12)4-7(5-11)9(6)10(13)14-2;;/h6-11,13,15,22H,12H2,1-5H3;5-6,8,10H,7H2,1-4H3;3-4H,5H2,1-2H3;1H4;1H/i;;;;1+1.
What are the key properties of 5-bromo-7-methyl-2-(3-methylbutan-2-yl)-3H-isoindol-1-one;deuterium monohydride;methane;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;N-[3-[7-methyl-2-(3-methylbutan-2-yl)-1-oxo-3H-isoindol-5-yl]phenyl]methanesulfonamide?
5-bromo-7-methyl-2-(3-methylbutan-2-yl)-3H-isoindol-1-one;deuterium monohydride;methane;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;N-[3-[7-methyl-2-(3-methylbutan-2-yl)-1-oxo-3H-isoindol-5-yl]phenyl]methanesulfonamide has a molecular weight of 1023.79 g/mol, XLogP of 12.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-methyl-2-(3-methylbutan-2-yl)-3H-isoindol-1-one;deuterium monohydride;methane;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;N-[3-[7-methyl-2-(3-methylbutan-2-yl)-1-oxo-3H-isoindol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 160927101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).