N-[1-[2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-methoxybenzenesulfonamide

C28H33FN2O5S — CID 42827034

IUPACN-[1-[2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-methoxybenzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(OC)cc1)C1c2cc(OC)c(OC)cc2CCN1Cc1cccc(F)c1
InChIInChI=1S/C28H33FN2O5S/c1-5-25(30-37(32,33)23-11-9-22(34-2)10-12-23)28-24-17-27(36-4)26(35-3)16-20(24)13-14-31(28)18-19-7-6-8-21(29)15-19/h6-12,15-17,25,28,30H,5,13-14,18H2,1-4H3
InChIKeyFGRFRWUCBMFEFZ-UHFFFAOYSA-N
MW528.65 g/mol
LogP4.71
Rot. Bonds10

About N-[1-[2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-methoxybenzenesulfonamide

N-[1-[2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-methoxybenzenesulfonamide (PubChem CID 42827034) has the molecular formula C28H33FN2O5S and a molecular weight of 528.65 g/mol. Its IUPAC name is N-[1-[2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-methoxybenzenesulfonamide
PubChem CID42827034
Molecular FormulaC28H33FN2O5S
Molecular Weight528.65 g/mol
Exact Mass528.21
IUPAC NameN-[1-[2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-methoxybenzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(OC)cc1)C1c2cc(OC)c(OC)cc2CCN1Cc1cccc(F)c1
InChIInChI=1S/C28H33FN2O5S/c1-5-25(30-37(32,33)23-11-9-22(34-2)10-12-23)28-24-17-27(36-4)26(35-3)16-20(24)13-14-31(28)18-19-7-6-8-21(29)15-19/h6-12,15-17,25,28,30H,5,13-14,18H2,1-4H3
InChIKeyFGRFRWUCBMFEFZ-UHFFFAOYSA-N
XLogP4.71
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methylbenzenesulfonamide
CID 93149614
N-[(1S)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzenesulfonamide
CID 93149621
N-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide
CID 93151335
N-[(1R)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-2-phenylacetamide
CID 93151353
N-[(1R)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-methoxybenzamide
CID 93151357
N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)propyl]-2-methylpropanamide
CID 42826954
1-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-propan-2-ylurea
CID 93151432
N-[1-[6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide
CID 42826152
2-chloro-N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide
CID 24717875
N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide
CID 42826127
N-[(1S)-1-[(1R)-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-methylpropyl]benzenesulfonamide
CID 99732109
N-[[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide
CID 93148289

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[1-[2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-methoxybenzenesulfonamide (CID 42827034) is N-[1-[2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[1-[2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[1-[2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-methoxybenzenesulfonamide is CCC(NS(=O)(=O)c1ccc(OC)cc1)C1c2cc(OC)c(OC)cc2CCN1Cc1cccc(F)c1.
What is the InChIKey of N-[1-[2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-methoxybenzenesulfonamide?
The InChIKey is FGRFRWUCBMFEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O5S/c1-5-25(30-37(32,33)23-11-9-22(34-2)10-12-23)28-24-17-27(36-4)26(35-3)16-20(24)13-14-31(28)18-19-7-6-8-21(29)15-19/h6-12,15-17,25,28,30H,5,13-14,18H2,1-4H3.
What are the key properties of N-[1-[2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-methoxybenzenesulfonamide?
N-[1-[2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-methoxybenzenesulfonamide has a molecular weight of 528.65 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 42827034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).