6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C28H31FN2O6S — CID 66878886

IUPAC6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCN(CC)CCOc1ccc2c(c1)CCN(S(=O)(=O)c1ccc(Oc3ccc(F)cc3)cc1)C2C(=O)O
InChIInChI=1S/C28H31FN2O6S/c1-3-30(4-2)17-18-36-24-11-14-26-20(19-24)15-16-31(27(26)28(32)33)38(34,35)25-12-9-23(10-13-25)37-22-7-5-21(29)6-8-22/h5-14,19,27H,3-4,15-18H2,1-2H3,(H,32,33)
InChIKeyKEBRWLCRHHVGDC-UHFFFAOYSA-N
MW542.63 g/mol
LogP4.71
Rot. Bonds11

About 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 66878886) has the molecular formula C28H31FN2O6S and a molecular weight of 542.63 g/mol. Its IUPAC name is 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID66878886
Molecular FormulaC28H31FN2O6S
Molecular Weight542.63 g/mol
Exact Mass542.19
IUPAC Name6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCN(CC)CCOc1ccc2c(c1)CCN(S(=O)(=O)c1ccc(Oc3ccc(F)cc3)cc1)C2C(=O)O
InChIInChI=1S/C28H31FN2O6S/c1-3-30(4-2)17-18-36-24-11-14-26-20(19-24)15-16-31(27(26)28(32)33)38(34,35)25-12-9-23(10-13-25)37-22-7-5-21(29)6-8-22/h5-14,19,27H,3-4,15-18H2,1-2H3,(H,32,33)
InChIKeyKEBRWLCRHHVGDC-UHFFFAOYSA-N
XLogP4.71
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 66878886) is 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CCN(CC)CCOc1ccc2c(c1)CCN(S(=O)(=O)c1ccc(Oc3ccc(F)cc3)cc1)C2C(=O)O.
What is the InChIKey of 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is KEBRWLCRHHVGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O6S/c1-3-30(4-2)17-18-36-24-11-14-26-20(19-24)15-16-31(27(26)28(32)33)38(34,35)25-12-9-23(10-13-25)37-22-7-5-21(29)6-8-22/h5-14,19,27H,3-4,15-18H2,1-2H3,(H,32,33).
What are the key properties of 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 542.63 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 66878886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).