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

C25H27FN2O4S — CID 93148289

IUPACN-[[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide
SMILESCOc1cc2c(cc1OC)[C@@H](CNS(=O)(=O)c1ccccc1)N(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C25H27FN2O4S/c1-31-24-14-19-12-13-28(17-18-8-10-20(26)11-9-18)23(22(19)15-25(24)32-2)16-27-33(29,30)21-6-4-3-5-7-21/h3-11,14-15,23,27H,12-13,16-17H2,1-2H3/t23-/m1/s1
InChIKeyZMFYGPHUEFDLJG-HSZRJFAPSA-N
MW470.57 g/mol
LogP3.92
Rot. Bonds8

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

N-[[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide (PubChem CID 93148289) has the molecular formula C25H27FN2O4S and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide
PubChem CID93148289
Molecular FormulaC25H27FN2O4S
Molecular Weight470.57 g/mol
Exact Mass470.17
IUPAC NameN-[[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide
SMILESCOc1cc2c(cc1OC)[C@@H](CNS(=O)(=O)c1ccccc1)N(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C25H27FN2O4S/c1-31-24-14-19-12-13-28(17-18-8-10-20(26)11-9-18)23(22(19)15-25(24)32-2)16-27-33(29,30)21-6-4-3-5-7-21/h3-11,14-15,23,27H,12-13,16-17H2,1-2H3/t23-/m1/s1
InChIKeyZMFYGPHUEFDLJG-HSZRJFAPSA-N
XLogP3.92
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

1-tert-butyl-3-[[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]urea
CID 46144145
N-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)methyl]benzenesulfonamide
CID 110636042
(1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline
CID 125474157
N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148349
N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
CID 93148347
N-[[(1S)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148348
2-chloro-N-[[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 93148317
2-(benzenesulfonyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 20787863
N-[[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148310
2-chloro-N-[[(1S)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 93148305
2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
CID 24756739
N-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-2,2-diphenylacetamide
CID 56656435

Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide (CID 93148289) is N-[[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide is COc1cc2c(cc1OC)[C@@H](CNS(=O)(=O)c1ccccc1)N(Cc1ccc(F)cc1)CC2.
What is the InChIKey of N-[[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide?
The InChIKey is ZMFYGPHUEFDLJG-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27FN2O4S/c1-31-24-14-19-12-13-28(17-18-8-10-20(26)11-9-18)23(22(19)15-25(24)32-2)16-27-33(29,30)21-6-4-3-5-7-21/h3-11,14-15,23,27H,12-13,16-17H2,1-2H3/t23-/m1/s1.
What are the key properties of N-[[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide?
N-[[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide has a molecular weight of 470.57 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 93148289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).