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

C18H18FNO4S — CID 5105711

IUPACethyl 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C18H18FNO4S/c1-2-24-18(21)16-11-13-7-3-4-8-14(13)12-20(16)25(22,23)17-10-6-5-9-15(17)19/h3-10,16H,2,11-12H2,1H3
InChIKeyYLOYDHALPANHNN-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.50
Rot. Bonds4

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

ethyl 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 5105711) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is ethyl 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID5105711
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Nameethyl 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C18H18FNO4S/c1-2-24-18(21)16-11-13-7-3-4-8-14(13)12-20(16)25(22,23)17-10-6-5-9-15(17)19/h3-10,16H,2,11-12H2,1H3
InChIKeyYLOYDHALPANHNN-UHFFFAOYSA-N
XLogP2.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 5105711) is ethyl 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F.
What is the InChIKey of ethyl 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is YLOYDHALPANHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-2-24-18(21)16-11-13-7-3-4-8-14(13)12-20(16)25(22,23)17-10-6-5-9-15(17)19/h3-10,16H,2,11-12H2,1H3.
What are the key properties of ethyl 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
ethyl 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 5105711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).