N-[4-[(6-bromo-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide

C30H23BrN2O6S — CID 69157290

IUPACN-[4-[(6-bromo-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide
SMILESCCC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(S(=O)(=O)NC(=O)c2ccco2)cc1
InChIInChI=1S/C30H23BrN2O6S/c1-2-25(34)28-27(20-7-4-3-5-8-20)24-17-21(31)12-15-23(24)30(36)33(28)18-19-10-13-22(14-11-19)40(37,38)32-29(35)26-9-6-16-39-26/h3-17H,2,18H2,1H3,(H,32,35)
InChIKeyOYEWFCRBBNQJHU-UHFFFAOYSA-N
MW619.49 g/mol
LogP5.78
Rot. Bonds8

About N-[4-[(6-bromo-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide

N-[4-[(6-bromo-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide (PubChem CID 69157290) has the molecular formula C30H23BrN2O6S and a molecular weight of 619.49 g/mol. Its IUPAC name is N-[4-[(6-bromo-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(6-bromo-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide
PubChem CID69157290
Molecular FormulaC30H23BrN2O6S
Molecular Weight619.49 g/mol
Exact Mass618.05
IUPAC NameN-[4-[(6-bromo-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide
SMILESCCC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(S(=O)(=O)NC(=O)c2ccco2)cc1
InChIInChI=1S/C30H23BrN2O6S/c1-2-25(34)28-27(20-7-4-3-5-8-20)24-17-21(31)12-15-23(24)30(36)33(28)18-19-10-13-22(14-11-19)40(37,38)32-29(35)26-9-6-16-39-26/h3-17H,2,18H2,1H3,(H,32,35)
InChIKeyOYEWFCRBBNQJHU-UHFFFAOYSA-N
XLogP5.78
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.49
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-bromo-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide?
The IUPAC name of N-[4-[(6-bromo-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide (CID 69157290) is N-[4-[(6-bromo-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide.
What is the SMILES notation for N-[4-[(6-bromo-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide?
The canonical SMILES for N-[4-[(6-bromo-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide is CCC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(S(=O)(=O)NC(=O)c2ccco2)cc1.
What is the InChIKey of N-[4-[(6-bromo-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide?
The InChIKey is OYEWFCRBBNQJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrN2O6S/c1-2-25(34)28-27(20-7-4-3-5-8-20)24-17-21(31)12-15-23(24)30(36)33(28)18-19-10-13-22(14-11-19)40(37,38)32-29(35)26-9-6-16-39-26/h3-17H,2,18H2,1H3,(H,32,35).
What are the key properties of N-[4-[(6-bromo-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide?
N-[4-[(6-bromo-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide has a molecular weight of 619.49 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-bromo-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide is sourced from PubChem (CID 69157290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).