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

C27H31FN2O4S — CID 93149614

IUPACN-[(1R)-1-[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)[C@@H]([C@@H](C)NS(=O)(=O)c1ccc(C)cc1)N(Cc1cccc(F)c1)CC2
InChIInChI=1S/C27H31FN2O4S/c1-18-8-10-23(11-9-18)35(31,32)29-19(2)27-24-16-26(34-4)25(33-3)15-21(24)12-13-30(27)17-20-6-5-7-22(28)14-20/h5-11,14-16,19,27,29H,12-13,17H2,1-4H3/t19-,27-/m1/s1
InChIKeyWGRMPKCFNYPROQ-XHCCPWGMSA-N
MW498.62 g/mol
LogP4.62
Rot. Bonds8

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

N-[(1R)-1-[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 93149614) has the molecular formula C27H31FN2O4S and a molecular weight of 498.62 g/mol. Its IUPAC name is N-[(1R)-1-[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methylbenzenesulfonamide
PubChem CID93149614
Molecular FormulaC27H31FN2O4S
Molecular Weight498.62 g/mol
Exact Mass498.20
IUPAC NameN-[(1R)-1-[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)[C@@H]([C@@H](C)NS(=O)(=O)c1ccc(C)cc1)N(Cc1cccc(F)c1)CC2
InChIInChI=1S/C27H31FN2O4S/c1-18-8-10-23(11-9-18)35(31,32)29-19(2)27-24-16-26(34-4)25(33-3)15-21(24)12-13-30(27)17-20-6-5-7-22(28)14-20/h5-11,14-16,19,27,29H,12-13,17H2,1-4H3/t19-,27-/m1/s1
InChIKeyWGRMPKCFNYPROQ-XHCCPWGMSA-N
XLogP4.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[1-[2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-methoxybenzenesulfonamide
CID 42827034
N-[(1S)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzenesulfonamide
CID 93149621
N-[(1S)-1-[(1S)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-methylbutanamide
CID 98688522
N-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-methylbutanamide
CID 93149549
1-[(1S)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-(4-methylphenyl)urea
CID 93149593
N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide
CID 24718023
N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide
CID 24718026
1-tert-butyl-3-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
CID 42826172
N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide
CID 46144386
N-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide
CID 93149460
N-[1-[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]thiophene-2-carboxamide
CID 42826158
N-[1-[6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide
CID 42826152

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R)-1-[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methylbenzenesulfonamide (CID 93149614) is N-[(1R)-1-[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methylbenzenesulfonamide is COc1cc2c(cc1OC)[C@@H]([C@@H](C)NS(=O)(=O)c1ccc(C)cc1)N(Cc1cccc(F)c1)CC2.
What is the InChIKey of N-[(1R)-1-[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is WGRMPKCFNYPROQ-XHCCPWGMSA-N. The full InChI is InChI=1S/C27H31FN2O4S/c1-18-8-10-23(11-9-18)35(31,32)29-19(2)27-24-16-26(34-4)25(33-3)15-21(24)12-13-30(27)17-20-6-5-7-22(28)14-20/h5-11,14-16,19,27,29H,12-13,17H2,1-4H3/t19-,27-/m1/s1.
What are the key properties of N-[(1R)-1-[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methylbenzenesulfonamide?
N-[(1R)-1-[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 498.62 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 93149614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).