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

C23H21NO5S — CID 57422406

IUPAC4-[[3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid
SMILESCOc1ccc(C2Cc3ccccc3CN2S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H21NO5S/c1-29-20-10-6-16(7-11-20)22-14-18-4-2-3-5-19(18)15-24(22)30(27,28)21-12-8-17(9-13-21)23(25)26/h2-13,22H,14-15H2,1H3,(H,25,26)
InChIKeyQDCJERDRJJAYLT-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.88
Rot. Bonds5

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

4-[[3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid (PubChem CID 57422406) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is 4-[[3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid
PubChem CID57422406
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Name4-[[3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid
SMILESCOc1ccc(C2Cc3ccccc3CN2S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H21NO5S/c1-29-20-10-6-16(7-11-20)22-14-18-4-2-3-5-19(18)15-24(22)30(27,28)21-12-8-17(9-13-21)23(25)26/h2-13,22H,14-15H2,1H3,(H,25,26)
InChIKeyQDCJERDRJJAYLT-UHFFFAOYSA-N
XLogP3.88
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid?
The IUPAC name of 4-[[3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid (CID 57422406) is 4-[[3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid.
What is the SMILES notation for 4-[[3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid?
The canonical SMILES for 4-[[3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid is COc1ccc(C2Cc3ccccc3CN2S(=O)(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid?
The InChIKey is QDCJERDRJJAYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S/c1-29-20-10-6-16(7-11-20)22-14-18-4-2-3-5-19(18)15-24(22)30(27,28)21-12-8-17(9-13-21)23(25)26/h2-13,22H,14-15H2,1H3,(H,25,26).
What are the key properties of 4-[[3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid?
4-[[3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid has a molecular weight of 423.49 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid is sourced from PubChem (CID 57422406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).