2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C17H18INO4S — CID 3750645

IUPAC2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(I)cc1)CC2
InChIInChI=1S/C17H18INO4S/c1-22-16-9-12-7-8-19(11-13(12)10-17(16)23-2)24(20,21)15-5-3-14(18)4-6-15/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyFZDGWDGSWYXUHN-UHFFFAOYSA-N
MW459.31 g/mol
LogP3.06
Rot. Bonds4

About 2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 3750645) has the molecular formula C17H18INO4S and a molecular weight of 459.31 g/mol. Its IUPAC name is 2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID3750645
Molecular FormulaC17H18INO4S
Molecular Weight459.31 g/mol
Exact Mass459.00
IUPAC Name2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(I)cc1)CC2
InChIInChI=1S/C17H18INO4S/c1-22-16-9-12-7-8-19(11-13(12)10-17(16)23-2)24(20,21)15-5-3-14(18)4-6-15/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyFZDGWDGSWYXUHN-UHFFFAOYSA-N
XLogP3.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide
CID 2037282
2-(3-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 983821
2-(chloromethylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 55246587
[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methanol
CID 90677210
2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3750648
2-(2-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1306212
2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 112770544
2-[3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 46088792
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxybenzoic acid
CID 737522
2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 46088880
6,7-dimethoxy-2-[4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
CID 90677214
6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67100176

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 3750645) is 2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(I)cc1)CC2.
What is the InChIKey of 2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is FZDGWDGSWYXUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO4S/c1-22-16-9-12-7-8-19(11-13(12)10-17(16)23-2)24(20,21)15-5-3-14(18)4-6-15/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of 2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 459.31 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 3750645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).