[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone

C20H21FN2O4S — CID 3136118

IUPAC[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
SMILESO=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C20H21FN2O4S/c21-17-5-7-18(8-6-17)28(25,26)23-14-16-4-2-1-3-15(16)13-19(23)20(24)22-9-11-27-12-10-22/h1-8,19H,9-14H2
InChIKeyZATZPKWMHAVILZ-UHFFFAOYSA-N
MW404.46 g/mol
LogP1.80
Rot. Bonds3

About [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone

[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone (PubChem CID 3136118) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
PubChem CID3136118
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
SMILESO=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C20H21FN2O4S/c21-17-5-7-18(8-6-17)28(25,26)23-14-16-4-2-1-3-15(16)13-19(23)20(24)22-9-11-27-12-10-22/h1-8,19H,9-14H2
InChIKeyZATZPKWMHAVILZ-UHFFFAOYSA-N
XLogP1.80
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone (CID 3136118) is [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone is O=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone?
The InChIKey is ZATZPKWMHAVILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c21-17-5-7-18(8-6-17)28(25,26)23-14-16-4-2-1-3-15(16)13-19(23)20(24)22-9-11-27-12-10-22/h1-8,19H,9-14H2.
What are the key properties of [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone?
[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 404.46 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 3136118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).