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

C18H21ClI2N2O4S — CID 10189767

IUPACN-[1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide;hydrochloride
SMILESCOc1c(I)cc(CC2NCCc3cc(O)c(NS(C)(=O)=O)cc32)cc1I.Cl
InChIInChI=1S/C18H20I2N2O4S.ClH/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;1H
InChIKeyIGPFAJMSKISCMI-UHFFFAOYSA-N
MW650.70 g/mol
LogP3.83
Rot. Bonds5

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

N-[1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide;hydrochloride (PubChem CID 10189767) has the molecular formula C18H21ClI2N2O4S and a molecular weight of 650.70 g/mol. Its IUPAC name is N-[1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide;hydrochloride
PubChem CID10189767
Molecular FormulaC18H21ClI2N2O4S
Molecular Weight650.70 g/mol
Exact Mass649.90
IUPAC NameN-[1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide;hydrochloride
SMILESCOc1c(I)cc(CC2NCCc3cc(O)c(NS(C)(=O)=O)cc32)cc1I.Cl
InChIInChI=1S/C18H20I2N2O4S.ClH/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;1H
InChIKeyIGPFAJMSKISCMI-UHFFFAOYSA-N
XLogP3.83
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.70
LogP ≤ 53.83
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-[1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide;hydrochloride (CID 10189767) is N-[1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide;hydrochloride is COc1c(I)cc(CC2NCCc3cc(O)c(NS(C)(=O)=O)cc32)cc1I.Cl.
What is the InChIKey of N-[1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide;hydrochloride?
The InChIKey is IGPFAJMSKISCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20I2N2O4S.ClH/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;1H.
What are the key properties of N-[1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide;hydrochloride?
N-[1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide;hydrochloride has a molecular weight of 650.70 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 10189767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).