2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylisoquinolin-1-one

C31H31F2N5O4S — CID 46247927

IUPAC2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylisoquinolin-1-one
SMILESO=C(Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C31H31F2N5O4S/c32-25-9-3-5-11-27(25)34-13-15-36(16-14-34)30(39)22-37-21-29(23-7-1-2-8-24(23)31(37)40)43(41,42)38-19-17-35(18-20-38)28-12-6-4-10-26(28)33/h1-12,21H,13-20,22H2
InChIKeyMSSFYLCSZUCDLC-UHFFFAOYSA-N
MW607.68 g/mol
LogP3.14
Rot. Bonds6

About 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylisoquinolin-1-one

2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylisoquinolin-1-one (PubChem CID 46247927) has the molecular formula C31H31F2N5O4S and a molecular weight of 607.68 g/mol. Its IUPAC name is 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylisoquinolin-1-one
PubChem CID46247927
Molecular FormulaC31H31F2N5O4S
Molecular Weight607.68 g/mol
Exact Mass607.21
IUPAC Name2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylisoquinolin-1-one
SMILESO=C(Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C31H31F2N5O4S/c32-25-9-3-5-11-27(25)34-13-15-36(16-14-34)30(39)22-37-21-29(23-7-1-2-8-24(23)31(37)40)43(41,42)38-19-17-35(18-20-38)28-12-6-4-10-26(28)33/h1-12,21H,13-20,22H2
InChIKeyMSSFYLCSZUCDLC-UHFFFAOYSA-N
XLogP3.14
TPSA86.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.68
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 30559725
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[3-(4-fluorophenyl)sulfonylindol-1-yl]ethanone
CID 16935942
2-[3-(4-chlorophenyl)sulfonylindol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 16935745
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one
CID 22430231
3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 27006126
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one
CID 22430228
1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 25343856
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one
CID 5058983
1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylpyrimidin-2-one
CID 132971329
5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 17447658
2-(4-morpholin-4-ylsulfonyl-1-oxoisoquinolin-2-yl)acetic acid
CID 53212250
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]ethane-1,2-dione
CID 18562384

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylisoquinolin-1-one?
The IUPAC name of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylisoquinolin-1-one (CID 46247927) is 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylisoquinolin-1-one.
What is the SMILES notation for 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylisoquinolin-1-one?
The canonical SMILES for 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylisoquinolin-1-one is O=C(Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylisoquinolin-1-one?
The InChIKey is MSSFYLCSZUCDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O4S/c32-25-9-3-5-11-27(25)34-13-15-36(16-14-34)30(39)22-37-21-29(23-7-1-2-8-24(23)31(37)40)43(41,42)38-19-17-35(18-20-38)28-12-6-4-10-26(28)33/h1-12,21H,13-20,22H2.
What are the key properties of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylisoquinolin-1-one?
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylisoquinolin-1-one has a molecular weight of 607.68 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylisoquinolin-1-one is sourced from PubChem (CID 46247927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).