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

C17H16FNO4S — CID 3154198

IUPACmethyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16FNO4S/c1-23-17(20)16-10-12-4-2-3-5-13(12)11-19(16)24(21,22)15-8-6-14(18)7-9-15/h2-9,16H,10-11H2,1H3
InChIKeyMTKYNRMWGLYBIN-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.11
Rot. Bonds3

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

methyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 3154198) 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-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID3154198
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Namemethyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16FNO4S/c1-23-17(20)16-10-12-4-2-3-5-13(12)11-19(16)24(21,22)15-8-6-14(18)7-9-15/h2-9,16H,10-11H2,1H3
InChIKeyMTKYNRMWGLYBIN-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 3154198) is methyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is MTKYNRMWGLYBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4S/c1-23-17(20)16-10-12-4-2-3-5-13(12)11-19(16)24(21,22)15-8-6-14(18)7-9-15/h2-9,16H,10-11H2,1H3.
What are the key properties of methyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 349.38 g/mol, XLogP of 2.11, 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-3-carboxylate is sourced from PubChem (CID 3154198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).