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

C17H17NO4S — CID 71449920

IUPAC3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESCC1Cc2ccccc2CN1S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H17NO4S/c1-12-9-13-5-2-3-6-15(13)11-18(12)23(21,22)16-8-4-7-14(10-16)17(19)20/h2-8,10,12H,9,11H2,1H3,(H,19,20)
InChIKeyYCPLKHBZPBTFQE-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.52
Rot. Bonds3

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

3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (PubChem CID 71449920) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
PubChem CID71449920
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESCC1Cc2ccccc2CN1S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H17NO4S/c1-12-9-13-5-2-3-6-15(13)11-18(12)23(21,22)16-8-4-7-14(10-16)17(19)20/h2-8,10,12H,9,11H2,1H3,(H,19,20)
InChIKeyYCPLKHBZPBTFQE-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The IUPAC name of 3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (CID 71449920) is 3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The canonical SMILES for 3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is CC1Cc2ccccc2CN1S(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The InChIKey is YCPLKHBZPBTFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-12-9-13-5-2-3-6-15(13)11-18(12)23(21,22)16-8-4-7-14(10-16)17(19)20/h2-8,10,12H,9,11H2,1H3,(H,19,20).
What are the key properties of 3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid has a molecular weight of 331.39 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 71449920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).