N-[(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide

C18H20I2N2O4S — CID 10146218

IUPACN-[(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide
SMILESCOc1c(I)cc(C[C@H]2NCCc3cc(O)c(NS(C)(=O)=O)cc32)cc1I
InChIInChI=1S/C18H20I2N2O4S/c1-26-18-13(19)5-10(6-14(18)20)7-15-12-9-16(22-27(2,24)25)17(23)8-11(12)3-4-21-15/h5-6,8-9,15,21-23H,3-4,7H2,1-2H3/t15-/m1/s1
InChIKeyKQYSTFSLHNBXIS-OAHLLOKOSA-N
MW614.24 g/mol
LogP3.41
Rot. Bonds5

About N-[(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide

N-[(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide (PubChem CID 10146218) has the molecular formula C18H20I2N2O4S and a molecular weight of 614.24 g/mol. Its IUPAC name is N-[(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide
PubChem CID10146218
Molecular FormulaC18H20I2N2O4S
Molecular Weight614.24 g/mol
Exact Mass613.92
IUPAC NameN-[(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide
SMILESCOc1c(I)cc(C[C@H]2NCCc3cc(O)c(NS(C)(=O)=O)cc32)cc1I
InChIInChI=1S/C18H20I2N2O4S/c1-26-18-13(19)5-10(6-14(18)20)7-15-12-9-16(22-27(2,24)25)17(23)8-11(12)3-4-21-15/h5-6,8-9,15,21-23H,3-4,7H2,1-2H3/t15-/m1/s1
InChIKeyKQYSTFSLHNBXIS-OAHLLOKOSA-N
XLogP3.41
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.24
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide?
The IUPAC name of N-[(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide (CID 10146218) is N-[(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide?
The canonical SMILES for N-[(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide is COc1c(I)cc(C[C@H]2NCCc3cc(O)c(NS(C)(=O)=O)cc32)cc1I.
What is the InChIKey of N-[(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide?
The InChIKey is KQYSTFSLHNBXIS-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20I2N2O4S/c1-26-18-13(19)5-10(6-14(18)20)7-15-12-9-16(22-27(2,24)25)17(23)8-11(12)3-4-21-15/h5-6,8-9,15,21-23H,3-4,7H2,1-2H3/t15-/m1/s1.
What are the key properties of N-[(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide?
N-[(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide has a molecular weight of 614.24 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide is sourced from PubChem (CID 10146218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).