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

C25H27FN2O3S — CID 158528396

IUPACN-[2-ethyl-8-[(2-fluoro-3-phenylphenyl)methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
SMILESCCn1ccc2c(c1=O)C(Cc1cccc(-c3ccccc3)c1F)C(NS(C)(=O)=O)CC2
InChIInChI=1S/C25H27FN2O3S/c1-3-28-15-14-18-12-13-22(27-32(2,30)31)21(23(18)25(28)29)16-19-10-7-11-20(24(19)26)17-8-5-4-6-9-17/h4-11,14-15,21-22,27H,3,12-13,16H2,1-2H3
InChIKeyHNBHXVHHNIKXLK-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.86
Rot. Bonds6

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

N-[2-ethyl-8-[(2-fluoro-3-phenylphenyl)methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide (PubChem CID 158528396) has the molecular formula C25H27FN2O3S and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[2-ethyl-8-[(2-fluoro-3-phenylphenyl)methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-ethyl-8-[(2-fluoro-3-phenylphenyl)methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
PubChem CID158528396
Molecular FormulaC25H27FN2O3S
Molecular Weight454.57 g/mol
Exact Mass454.17
IUPAC NameN-[2-ethyl-8-[(2-fluoro-3-phenylphenyl)methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
SMILESCCn1ccc2c(c1=O)C(Cc1cccc(-c3ccccc3)c1F)C(NS(C)(=O)=O)CC2
InChIInChI=1S/C25H27FN2O3S/c1-3-28-15-14-18-12-13-22(27-32(2,30)31)21(23(18)25(28)29)16-19-10-7-11-20(24(19)26)17-8-5-4-6-9-17/h4-11,14-15,21-22,27H,3,12-13,16H2,1-2H3
InChIKeyHNBHXVHHNIKXLK-UHFFFAOYSA-N
XLogP3.86
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.86
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-phenylphenyl)methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide?
The IUPAC name of N-[2-ethyl-8-[(2-fluoro-3-phenylphenyl)methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide (CID 158528396) is N-[2-ethyl-8-[(2-fluoro-3-phenylphenyl)methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[2-ethyl-8-[(2-fluoro-3-phenylphenyl)methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide?
The canonical SMILES for N-[2-ethyl-8-[(2-fluoro-3-phenylphenyl)methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide is CCn1ccc2c(c1=O)C(Cc1cccc(-c3ccccc3)c1F)C(NS(C)(=O)=O)CC2.
What is the InChIKey of N-[2-ethyl-8-[(2-fluoro-3-phenylphenyl)methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide?
The InChIKey is HNBHXVHHNIKXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3S/c1-3-28-15-14-18-12-13-22(27-32(2,30)31)21(23(18)25(28)29)16-19-10-7-11-20(24(19)26)17-8-5-4-6-9-17/h4-11,14-15,21-22,27H,3,12-13,16H2,1-2H3.
What are the key properties of N-[2-ethyl-8-[(2-fluoro-3-phenylphenyl)methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide?
N-[2-ethyl-8-[(2-fluoro-3-phenylphenyl)methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide has a molecular weight of 454.57 g/mol, XLogP of 3.86, 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-phenylphenyl)methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide is sourced from PubChem (CID 158528396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).