[4-(4-ethenylsulfonylpiperazin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C21H26FN5O5S2 — CID 142581386

IUPAC[4-(4-ethenylsulfonylpiperazin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESC=CS(=O)(=O)N1CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1
InChIInChI=1S/C21H26FN5O5S2/c1-3-34(31,32)27-12-6-24(7-13-27)20-17-14-16(22)4-5-19(17)23-15-18(20)21(28)25-8-10-26(11-9-25)33(2,29)30/h3-5,14-15H,1,6-13H2,2H3
InChIKeyNBQFDYMBHFXBAY-UHFFFAOYSA-N
MW511.60 g/mol
LogP0.69
Rot. Bonds5

About [4-(4-ethenylsulfonylpiperazin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[4-(4-ethenylsulfonylpiperazin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 142581386) has the molecular formula C21H26FN5O5S2 and a molecular weight of 511.60 g/mol. Its IUPAC name is [4-(4-ethenylsulfonylpiperazin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-ethenylsulfonylpiperazin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID142581386
Molecular FormulaC21H26FN5O5S2
Molecular Weight511.60 g/mol
Exact Mass511.14
IUPAC Name[4-(4-ethenylsulfonylpiperazin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESC=CS(=O)(=O)N1CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1
InChIInChI=1S/C21H26FN5O5S2/c1-3-34(31,32)27-12-6-24(7-13-27)20-17-14-16(22)4-5-19(17)23-15-18(20)21(28)25-8-10-26(11-9-25)33(2,29)30/h3-5,14-15H,1,6-13H2,2H3
InChIKeyNBQFDYMBHFXBAY-UHFFFAOYSA-N
XLogP0.69
TPSA111.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(4-ethenylsulfonylpiperazin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [4-(4-ethenylsulfonylpiperazin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 142581386) is [4-(4-ethenylsulfonylpiperazin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(4-ethenylsulfonylpiperazin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(4-ethenylsulfonylpiperazin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is C=CS(=O)(=O)N1CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1.
What is the InChIKey of [4-(4-ethenylsulfonylpiperazin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is NBQFDYMBHFXBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O5S2/c1-3-34(31,32)27-12-6-24(7-13-27)20-17-14-16(22)4-5-19(17)23-15-18(20)21(28)25-8-10-26(11-9-25)33(2,29)30/h3-5,14-15H,1,6-13H2,2H3.
What are the key properties of [4-(4-ethenylsulfonylpiperazin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[4-(4-ethenylsulfonylpiperazin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 511.60 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethenylsulfonylpiperazin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 142581386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).