methyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylate

C17H16FNO4S — CID 141194743

IUPACmethyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CN(S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C17H16FNO4S/c1-23-17(20)13-3-2-12-8-9-19(11-14(12)10-13)24(21,22)16-6-4-15(18)5-7-16/h2-7,10H,8-9,11H2,1H3
InChIKeyIXMYGPXYQMPUQU-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.36
Rot. Bonds3

About methyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylate

methyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylate (PubChem CID 141194743) has the molecular formula C17H16FNO4S and a molecular weight of 349.38 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylate
PubChem CID141194743
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Namemethyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CN(S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C17H16FNO4S/c1-23-17(20)13-3-2-12-8-9-19(11-14(12)10-13)24(21,22)16-6-4-15(18)5-7-16/h2-7,10H,8-9,11H2,1H3
InChIKeyIXMYGPXYQMPUQU-UHFFFAOYSA-N
XLogP2.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylate 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 methyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The IUPAC name of methyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylate (CID 141194743) is methyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The canonical SMILES for methyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylate is COC(=O)c1ccc2c(c1)CN(S(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of methyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The InChIKey is IXMYGPXYQMPUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4S/c1-23-17(20)13-3-2-12-8-9-19(11-14(12)10-13)24(21,22)16-6-4-15(18)5-7-16/h2-7,10H,8-9,11H2,1H3.
What are the key properties of methyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylate?
methyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylate has a molecular weight of 349.38 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylate is sourced from PubChem (CID 141194743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).