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

C18H20I2N2O3S — CID 21137538

IUPACN-[1-[(3,5-diiodo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide
SMILESCc1c(I)cc(CC2NCCc3cc(O)c(NS(C)(=O)=O)cc32)cc1I
InChIInChI=1S/C18H20I2N2O3S/c1-10-14(19)5-11(6-15(10)20)7-16-13-9-17(22-26(2,24)25)18(23)8-12(13)3-4-21-16/h5-6,8-9,16,21-23H,3-4,7H2,1-2H3
InChIKeyXHFNVXYCIVRBTI-UHFFFAOYSA-N
MW598.24 g/mol
LogP3.71
Rot. Bonds4

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

N-[1-[(3,5-diiodo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide (PubChem CID 21137538) has the molecular formula C18H20I2N2O3S and a molecular weight of 598.24 g/mol. Its IUPAC name is N-[1-[(3,5-diiodo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(3,5-diiodo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide
PubChem CID21137538
Molecular FormulaC18H20I2N2O3S
Molecular Weight598.24 g/mol
Exact Mass597.93
IUPAC NameN-[1-[(3,5-diiodo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide
SMILESCc1c(I)cc(CC2NCCc3cc(O)c(NS(C)(=O)=O)cc32)cc1I
InChIInChI=1S/C18H20I2N2O3S/c1-10-14(19)5-11(6-15(10)20)7-16-13-9-17(22-26(2,24)25)18(23)8-12(13)3-4-21-16/h5-6,8-9,16,21-23H,3-4,7H2,1-2H3
InChIKeyXHFNVXYCIVRBTI-UHFFFAOYSA-N
XLogP3.71
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.24
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide?
The IUPAC name of N-[1-[(3,5-diiodo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide (CID 21137538) is N-[1-[(3,5-diiodo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(3,5-diiodo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(3,5-diiodo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide is Cc1c(I)cc(CC2NCCc3cc(O)c(NS(C)(=O)=O)cc32)cc1I.
What is the InChIKey of N-[1-[(3,5-diiodo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide?
The InChIKey is XHFNVXYCIVRBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20I2N2O3S/c1-10-14(19)5-11(6-15(10)20)7-16-13-9-17(22-26(2,24)25)18(23)8-12(13)3-4-21-16/h5-6,8-9,16,21-23H,3-4,7H2,1-2H3.
What are the key properties of N-[1-[(3,5-diiodo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide?
N-[1-[(3,5-diiodo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide has a molecular weight of 598.24 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,5-diiodo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide is sourced from PubChem (CID 21137538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).