4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonylbenzenesulfonamide

C20H21FN4O4S2 — CID 55625793

IUPAC4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonylbenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cc(F)cc4cccnc34)CC2)cc1
InChIInChI=1S/C20H21FN4O4S2/c21-17-12-15-2-1-7-23-20(15)16(13-17)14-24-8-10-25(11-9-24)31(28,29)19-5-3-18(4-6-19)30(22,26)27/h1-7,12-13H,8-11,14H2,(H2,22,26,27)
InChIKeyUBVGLCQUPCLCIN-UHFFFAOYSA-N
MW464.54 g/mol
LogP1.53
Rot. Bonds5

About 4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonylbenzenesulfonamide

4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 55625793) has the molecular formula C20H21FN4O4S2 and a molecular weight of 464.54 g/mol. Its IUPAC name is 4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonylbenzenesulfonamide
PubChem CID55625793
Molecular FormulaC20H21FN4O4S2
Molecular Weight464.54 g/mol
Exact Mass464.10
IUPAC Name4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonylbenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cc(F)cc4cccnc34)CC2)cc1
InChIInChI=1S/C20H21FN4O4S2/c21-17-12-15-2-1-7-23-20(15)16(13-17)14-24-8-10-25(11-9-24)31(28,29)19-5-3-18(4-6-19)30(22,26)27/h1-7,12-13H,8-11,14H2,(H2,22,26,27)
InChIKeyUBVGLCQUPCLCIN-UHFFFAOYSA-N
XLogP1.53
TPSA113.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of 4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonylbenzenesulfonamide (CID 55625793) is 4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for 4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonylbenzenesulfonamide is NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cc(F)cc4cccnc34)CC2)cc1.
What is the InChIKey of 4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is UBVGLCQUPCLCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4S2/c21-17-12-15-2-1-7-23-20(15)16(13-17)14-24-8-10-25(11-9-24)31(28,29)19-5-3-18(4-6-19)30(22,26)27/h1-7,12-13H,8-11,14H2,(H2,22,26,27).
What are the key properties of 4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonylbenzenesulfonamide?
4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 464.54 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 55625793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).