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

C17H17NO4S — CID 71455294

IUPAC3-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESCC1c2ccccc2CCN1S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H17NO4S/c1-12-16-8-3-2-5-13(16)9-10-18(12)23(21,22)15-7-4-6-14(11-15)17(19)20/h2-8,11-12H,9-10H2,1H3,(H,19,20)
InChIKeyCKYDHLILOOYRDF-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.69
Rot. Bonds3

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

3-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (PubChem CID 71455294) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 3-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
PubChem CID71455294
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name3-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESCC1c2ccccc2CCN1S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H17NO4S/c1-12-16-8-3-2-5-13(16)9-10-18(12)23(21,22)15-7-4-6-14(11-15)17(19)20/h2-8,11-12H,9-10H2,1H3,(H,19,20)
InChIKeyCKYDHLILOOYRDF-UHFFFAOYSA-N
XLogP2.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
4-[(2-Methylpiperidin-1-yl)sulfonyl]benzoic acid
CID 2770975
2-[2-(Benzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 2793644
2-[2-(4-Methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 5102479
3-[(4-Methylpiperidin-1-YL)sulfonyl]benzoic acid
CID 2842864
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

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The IUPAC name of 3-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (CID 71455294) is 3-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 3-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The canonical SMILES for 3-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is CC1c2ccccc2CCN1S(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The InChIKey is CKYDHLILOOYRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-12-16-8-3-2-5-13(16)9-10-18(12)23(21,22)15-7-4-6-14(11-15)17(19)20/h2-8,11-12H,9-10H2,1H3,(H,19,20).
What are the key properties of 3-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
3-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid has a molecular weight of 331.39 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 71455294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).