methyl 2-[[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetate

C19H19FN2O5S — CID 2926934

IUPACmethyl 2-[[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H19FN2O5S/c1-27-18(23)11-21-19(24)17-10-13-4-2-3-5-14(13)12-22(17)28(25,26)16-8-6-15(20)7-9-16/h2-9,17H,10-12H2,1H3,(H,21,24)
InChIKeyJRMGWQYTTCTBII-UHFFFAOYSA-N
MW406.44 g/mol
LogP1.23
Rot. Bonds5

About methyl 2-[[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetate

methyl 2-[[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetate (PubChem CID 2926934) has the molecular formula C19H19FN2O5S and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl 2-[[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetate
PubChem CID2926934
Molecular FormulaC19H19FN2O5S
Molecular Weight406.44 g/mol
Exact Mass406.10
IUPAC Namemethyl 2-[[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H19FN2O5S/c1-27-18(23)11-21-19(24)17-10-13-4-2-3-5-14(13)12-22(17)28(25,26)16-8-6-15(20)7-9-16/h2-9,17H,10-12H2,1H3,(H,21,24)
InChIKeyJRMGWQYTTCTBII-UHFFFAOYSA-N
XLogP1.23
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetate (CID 2926934) is methyl 2-[[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetate is COC(=O)CNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetate?
The InChIKey is JRMGWQYTTCTBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O5S/c1-27-18(23)11-21-19(24)17-10-13-4-2-3-5-14(13)12-22(17)28(25,26)16-8-6-15(20)7-9-16/h2-9,17H,10-12H2,1H3,(H,21,24).
What are the key properties of methyl 2-[[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetate?
methyl 2-[[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetate has a molecular weight of 406.44 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetate is sourced from PubChem (CID 2926934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).