3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid

C18H19NO6S — CID 3292097

IUPAC3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2
InChIInChI=1S/C18H19NO6S/c1-24-16-9-12-6-7-19(11-14(12)10-17(16)25-2)26(22,23)15-5-3-4-13(8-15)18(20)21/h3-5,8-10H,6-7,11H2,1-2H3,(H,20,21)
InChIKeySVZVMJLYVBNRKX-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.15
Rot. Bonds5

About 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid

3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (PubChem CID 3292097) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
PubChem CID3292097
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Name3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2
InChIInChI=1S/C18H19NO6S/c1-24-16-9-12-6-7-19(11-14(12)10-17(16)25-2)26(22,23)15-5-3-4-13(8-15)18(20)21/h3-5,8-10H,6-7,11H2,1-2H3,(H,20,21)
InChIKeySVZVMJLYVBNRKX-UHFFFAOYSA-N
XLogP2.15
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The IUPAC name of 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (CID 3292097) is 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The canonical SMILES for 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is COc1cc2c(cc1OC)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2.
What is the InChIKey of 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The InChIKey is SVZVMJLYVBNRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-24-16-9-12-6-7-19(11-14(12)10-17(16)25-2)26(22,23)15-5-3-4-13(8-15)18(20)21/h3-5,8-10H,6-7,11H2,1-2H3,(H,20,21).
What are the key properties of 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid has a molecular weight of 377.42 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 3292097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).