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

C26H28F2N2O3S — CID 167343018

IUPACN-[8-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-2-ethyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
SMILESCCn1ccc2c(c1=O)C(Cc1cccc(-c3cc(C)cc(F)c3F)c1)C(NS(C)(=O)=O)CC2
InChIInChI=1S/C26H28F2N2O3S/c1-4-30-11-10-18-8-9-23(29-34(3,32)33)21(24(18)26(30)31)15-17-6-5-7-19(14-17)20-12-16(2)13-22(27)25(20)28/h5-7,10-14,21,23,29H,4,8-9,15H2,1-3H3
InChIKeyPOWCVGRYKSVYHA-UHFFFAOYSA-N
MW486.58 g/mol
LogP4.31
Rot. Bonds6

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

N-[8-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-2-ethyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide (PubChem CID 167343018) has the molecular formula C26H28F2N2O3S and a molecular weight of 486.58 g/mol. Its IUPAC name is N-[8-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-2-ethyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[8-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-2-ethyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
PubChem CID167343018
Molecular FormulaC26H28F2N2O3S
Molecular Weight486.58 g/mol
Exact Mass486.18
IUPAC NameN-[8-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-2-ethyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
SMILESCCn1ccc2c(c1=O)C(Cc1cccc(-c3cc(C)cc(F)c3F)c1)C(NS(C)(=O)=O)CC2
InChIInChI=1S/C26H28F2N2O3S/c1-4-30-11-10-18-8-9-23(29-34(3,32)33)21(24(18)26(30)31)15-17-6-5-7-19(14-17)20-12-16(2)13-22(27)25(20)28/h5-7,10-14,21,23,29H,4,8-9,15H2,1-3H3
InChIKeyPOWCVGRYKSVYHA-UHFFFAOYSA-N
XLogP4.31
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-ethyl-8-[[3-(1-methyl-2-oxo-3-pyridinyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
CID 166798651
N-[2-ethyl-8-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
CID 166798626
N-[(5R,6S)-5-[[3-(3,5-difluorophenyl)phenyl]methyl]-2,3-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 167342977
N-[(5R,6S)-2,3-dimethyl-4-oxo-5-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 166790053
N-[5-[[3-(2-fluoro-3-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide
CID 167342971
N-[(7S,8S)-8-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydroquinolin-7-yl]methanesulfonamide
CID 150648249
N-[(7S,8R)-1-oxo-8-[(6-phenyl-2-pyridinyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
CID 162346046
N-[(5R,6S)-5-[[3-(2,5-difluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide
CID 162345983
N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461108
N-[(5S,6S)-2-ethyl-3-oxo-5-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]methanesulfonamide
CID 162346056
N-[(6S,7S)-3-methyl-4-oxo-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-7-yl]methanesulfonamide
CID 162346106
N-[2-[[3-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461642

Frequently Asked Questions

What is the IUPAC name of N-[8-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-2-ethyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide?
The IUPAC name of N-[8-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-2-ethyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide (CID 167343018) is N-[8-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-2-ethyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[8-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-2-ethyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide?
The canonical SMILES for N-[8-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-2-ethyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide is CCn1ccc2c(c1=O)C(Cc1cccc(-c3cc(C)cc(F)c3F)c1)C(NS(C)(=O)=O)CC2.
What is the InChIKey of N-[8-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-2-ethyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide?
The InChIKey is POWCVGRYKSVYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O3S/c1-4-30-11-10-18-8-9-23(29-34(3,32)33)21(24(18)26(30)31)15-17-6-5-7-19(14-17)20-12-16(2)13-22(27)25(20)28/h5-7,10-14,21,23,29H,4,8-9,15H2,1-3H3.
What are the key properties of N-[8-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-2-ethyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide?
N-[8-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-2-ethyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide has a molecular weight of 486.58 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-2-ethyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide is sourced from PubChem (CID 167343018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).