4-[(6-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid

C23H21NO5S — CID 57422407

IUPAC4-[(6-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESCOc1ccc2c(c1)CCN(S(=O)(=O)c1ccc(C(=O)O)cc1)C2c1ccccc1
InChIInChI=1S/C23H21NO5S/c1-29-19-9-12-21-18(15-19)13-14-24(22(21)16-5-3-2-4-6-16)30(27,28)20-10-7-17(8-11-20)23(25)26/h2-12,15,22H,13-14H2,1H3,(H,25,26)
InChIKeySOJMQGNUYPSHEH-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.73
Rot. Bonds5

About 4-[(6-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid

4-[(6-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (PubChem CID 57422407) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is 4-[(6-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[(6-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
PubChem CID57422407
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Name4-[(6-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESCOc1ccc2c(c1)CCN(S(=O)(=O)c1ccc(C(=O)O)cc1)C2c1ccccc1
InChIInChI=1S/C23H21NO5S/c1-29-19-9-12-21-18(15-19)13-14-24(22(21)16-5-3-2-4-6-16)30(27,28)20-10-7-17(8-11-20)23(25)26/h2-12,15,22H,13-14H2,1H3,(H,25,26)
InChIKeySOJMQGNUYPSHEH-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The IUPAC name of 4-[(6-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (CID 57422407) is 4-[(6-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 4-[(6-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The canonical SMILES for 4-[(6-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is COc1ccc2c(c1)CCN(S(=O)(=O)c1ccc(C(=O)O)cc1)C2c1ccccc1.
What is the InChIKey of 4-[(6-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The InChIKey is SOJMQGNUYPSHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S/c1-29-19-9-12-21-18(15-19)13-14-24(22(21)16-5-3-2-4-6-16)30(27,28)20-10-7-17(8-11-20)23(25)26/h2-12,15,22H,13-14H2,1H3,(H,25,26).
What are the key properties of 4-[(6-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
4-[(6-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid has a molecular weight of 423.49 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 57422407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).