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

C17H17NO5S — CID 71458927

IUPAC3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESCOc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2
InChIInChI=1S/C17H17NO5S/c1-23-15-6-5-12-7-8-18(11-14(12)9-15)24(21,22)16-4-2-3-13(10-16)17(19)20/h2-6,9-10H,7-8,11H2,1H3,(H,19,20)
InChIKeyWJBDINKBVXNGQC-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.14
Rot. Bonds4

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

3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (PubChem CID 71458927) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
PubChem CID71458927
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESCOc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2
InChIInChI=1S/C17H17NO5S/c1-23-15-6-5-12-7-8-18(11-14(12)9-15)24(21,22)16-4-2-3-13(10-16)17(19)20/h2-6,9-10H,7-8,11H2,1H3,(H,19,20)
InChIKeyWJBDINKBVXNGQC-UHFFFAOYSA-N
XLogP2.14
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The IUPAC name of 3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (CID 71458927) is 3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The canonical SMILES for 3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is COc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2.
What is the InChIKey of 3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The InChIKey is WJBDINKBVXNGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-23-15-6-5-12-7-8-18(11-14(12)9-15)24(21,22)16-4-2-3-13(10-16)17(19)20/h2-6,9-10H,7-8,11H2,1H3,(H,19,20).
What are the key properties of 3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid has a molecular weight of 347.39 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 71458927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).