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

C17H14N2O4S — CID 71455295

IUPAC3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESN#Cc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(=O)O)c1)C2
InChIInChI=1S/C17H14N2O4S/c18-10-12-4-5-15-11-19(7-6-13(15)8-12)24(22,23)16-3-1-2-14(9-16)17(20)21/h1-5,8-9H,6-7,11H2,(H,20,21)
InChIKeyGJAJUPMKLWMKNY-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.00
Rot. Bonds3

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

3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (PubChem CID 71455295) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
PubChem CID71455295
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESN#Cc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(=O)O)c1)C2
InChIInChI=1S/C17H14N2O4S/c18-10-12-4-5-15-11-19(7-6-13(15)8-12)24(22,23)16-3-1-2-14(9-16)17(20)21/h1-5,8-9H,6-7,11H2,(H,20,21)
InChIKeyGJAJUPMKLWMKNY-UHFFFAOYSA-N
XLogP2.00
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The IUPAC name of 3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (CID 71455295) is 3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The canonical SMILES for 3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is N#Cc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(=O)O)c1)C2.
What is the InChIKey of 3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The InChIKey is GJAJUPMKLWMKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c18-10-12-4-5-15-11-19(7-6-13(15)8-12)24(22,23)16-3-1-2-14(9-16)17(20)21/h1-5,8-9H,6-7,11H2,(H,20,21).
What are the key properties of 3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid has a molecular weight of 342.38 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 71455295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).