N-[2-ethyl-8-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide

C25H26F2N2O3S — CID 166798626

IUPACN-[2-ethyl-8-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
SMILESCCn1ccc2c(c1=O)C(Cc1cccc(-c3cccc(F)c3)c1F)C(NS(C)(=O)=O)CC2
InChIInChI=1S/C25H26F2N2O3S/c1-3-29-13-12-16-10-11-22(28-33(2,31)32)21(23(16)25(29)30)15-18-7-5-9-20(24(18)27)17-6-4-8-19(26)14-17/h4-9,12-14,21-22,28H,3,10-11,15H2,1-2H3
InChIKeyLOAVOOLAZWQIBY-UHFFFAOYSA-N
MW472.56 g/mol
LogP4.00
Rot. Bonds6

About N-[2-ethyl-8-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide

N-[2-ethyl-8-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide (PubChem CID 166798626) has the molecular formula C25H26F2N2O3S and a molecular weight of 472.56 g/mol. Its IUPAC name is N-[2-ethyl-8-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-ethyl-8-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
PubChem CID166798626
Molecular FormulaC25H26F2N2O3S
Molecular Weight472.56 g/mol
Exact Mass472.16
IUPAC NameN-[2-ethyl-8-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
SMILESCCn1ccc2c(c1=O)C(Cc1cccc(-c3cccc(F)c3)c1F)C(NS(C)(=O)=O)CC2
InChIInChI=1S/C25H26F2N2O3S/c1-3-29-13-12-16-10-11-22(28-33(2,31)32)21(23(16)25(29)30)15-18-7-5-9-20(24(18)27)17-6-4-8-19(26)14-17/h4-9,12-14,21-22,28H,3,10-11,15H2,1-2H3
InChIKeyLOAVOOLAZWQIBY-UHFFFAOYSA-N
XLogP4.00
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-8-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide?
The IUPAC name of N-[2-ethyl-8-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide (CID 166798626) is N-[2-ethyl-8-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[2-ethyl-8-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide?
The canonical SMILES for N-[2-ethyl-8-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide is CCn1ccc2c(c1=O)C(Cc1cccc(-c3cccc(F)c3)c1F)C(NS(C)(=O)=O)CC2.
What is the InChIKey of N-[2-ethyl-8-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide?
The InChIKey is LOAVOOLAZWQIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O3S/c1-3-29-13-12-16-10-11-22(28-33(2,31)32)21(23(16)25(29)30)15-18-7-5-9-20(24(18)27)17-6-4-8-19(26)14-17/h4-9,12-14,21-22,28H,3,10-11,15H2,1-2H3.
What are the key properties of N-[2-ethyl-8-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide?
N-[2-ethyl-8-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide has a molecular weight of 472.56 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-8-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide is sourced from PubChem (CID 166798626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).