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

C27H31FN2O5S — CID 93149621

IUPACN-[(1S)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)[C@H]2c3cc(OC)c(OC)cc3CCN2Cc2ccccc2F)cc1
InChIInChI=1S/C27H31FN2O5S/c1-18(29-36(31,32)22-11-9-21(33-2)10-12-22)27-23-16-26(35-4)25(34-3)15-19(23)13-14-30(27)17-20-7-5-6-8-24(20)28/h5-12,15-16,18,27,29H,13-14,17H2,1-4H3/t18-,27-/m0/s1
InChIKeyUFKDIFZWLAWGMC-MYUZEXMDSA-N
MW514.62 g/mol
LogP4.32
Rot. Bonds9

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

N-[(1S)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzenesulfonamide (PubChem CID 93149621) has the molecular formula C27H31FN2O5S and a molecular weight of 514.62 g/mol. Its IUPAC name is N-[(1S)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzenesulfonamide
PubChem CID93149621
Molecular FormulaC27H31FN2O5S
Molecular Weight514.62 g/mol
Exact Mass514.19
IUPAC NameN-[(1S)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)[C@H]2c3cc(OC)c(OC)cc3CCN2Cc2ccccc2F)cc1
InChIInChI=1S/C27H31FN2O5S/c1-18(29-36(31,32)22-11-9-21(33-2)10-12-22)27-23-16-26(35-4)25(34-3)15-19(23)13-14-30(27)17-20-7-5-6-8-24(20)28/h5-12,15-16,18,27,29H,13-14,17H2,1-4H3/t18-,27-/m0/s1
InChIKeyUFKDIFZWLAWGMC-MYUZEXMDSA-N
XLogP4.32
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide
CID 93149505
N-[(1R)-1-[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methylbenzenesulfonamide
CID 93149614
N-[1-[2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-methoxybenzenesulfonamide
CID 42827034
N-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]furan-2-carboxamide
CID 46144394
N-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]acetamide
CID 46144415
2-[(2-fluorophenyl)methyl]-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 69179698
1-ethyl-3-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]thiourea
CID 42827022
N-[(1S)-1-[(1R)-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-methylpropyl]benzenesulfonamide
CID 99732109
N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide
CID 42826127
1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 174547872
1-tert-butyl-3-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
CID 42826179
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-[(1S)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[(1S)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzenesulfonamide (CID 93149621) is N-[(1S)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N[C@@H](C)[C@H]2c3cc(OC)c(OC)cc3CCN2Cc2ccccc2F)cc1.
What is the InChIKey of N-[(1S)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is UFKDIFZWLAWGMC-MYUZEXMDSA-N. The full InChI is InChI=1S/C27H31FN2O5S/c1-18(29-36(31,32)22-11-9-21(33-2)10-12-22)27-23-16-26(35-4)25(34-3)15-19(23)13-14-30(27)17-20-7-5-6-8-24(20)28/h5-12,15-16,18,27,29H,13-14,17H2,1-4H3/t18-,27-/m0/s1.
What are the key properties of N-[(1S)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzenesulfonamide?
N-[(1S)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 514.62 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 93149621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).