3-[(5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid

C16H14INO4S — CID 71453568

IUPAC3-[(5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCc3c(I)cccc3C2)c1
InChIInChI=1S/C16H14INO4S/c17-15-6-2-4-12-10-18(8-7-14(12)15)23(21,22)13-5-1-3-11(9-13)16(19)20/h1-6,9H,7-8,10H2,(H,19,20)
InChIKeyOEKBWMJPWMLWLJ-UHFFFAOYSA-N
MW443.26 g/mol
LogP2.74
Rot. Bonds3

About 3-[(5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid

3-[(5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (PubChem CID 71453568) has the molecular formula C16H14INO4S and a molecular weight of 443.26 g/mol. Its IUPAC name is 3-[(5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
PubChem CID71453568
Molecular FormulaC16H14INO4S
Molecular Weight443.26 g/mol
Exact Mass442.97
IUPAC Name3-[(5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCc3c(I)cccc3C2)c1
InChIInChI=1S/C16H14INO4S/c17-15-6-2-4-12-10-18(8-7-14(12)15)23(21,22)13-5-1-3-11(9-13)16(19)20/h1-6,9H,7-8,10H2,(H,19,20)
InChIKeyOEKBWMJPWMLWLJ-UHFFFAOYSA-N
XLogP2.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.26
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-benzoic acid
CID 712934
3-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2315499
4-(dibenzylsulfamoyl)benzoic Acid
CID 4552362
3-(Piperidine-1-sulfonyl)benzoic acid
CID 767889
2-Methyl-5-(piperidine-1-sulfonyl)benzoic acid
CID 871222
4-(Benzyl(methyl)sulfamoyl)benzoic acid
CID 2049578
3-(1,3-Dihydro-isoindole-2-sulfonyl)-benzoic acid
CID 651438
4-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)benzoic acid
CID 863775
4-{[4-Benzylpiperidyl]sulfonyl}benzoic acid
CID 2050040
3-[Benzyl(methyl)sulfamoyl]benzoic acid
CID 2422970
3-[(7-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71449919
3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71449920

Frequently Asked Questions

What is the IUPAC name of 3-[(5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The IUPAC name of 3-[(5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (CID 71453568) is 3-[(5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 3-[(5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The canonical SMILES for 3-[(5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCc3c(I)cccc3C2)c1.
What is the InChIKey of 3-[(5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The InChIKey is OEKBWMJPWMLWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO4S/c17-15-6-2-4-12-10-18(8-7-14(12)15)23(21,22)13-5-1-3-11(9-13)16(19)20/h1-6,9H,7-8,10H2,(H,19,20).
What are the key properties of 3-[(5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
3-[(5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid has a molecular weight of 443.26 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-iodo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 71453568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).