4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-methylquinoline

C20H19F2N3O2S — CID 133467536

IUPAC4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-methylquinoline
SMILESCc1ccc2nccc(N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)c2c1
InChIInChI=1S/C20H19F2N3O2S/c1-14-2-5-18-16(12-14)19(6-7-23-18)24-8-10-25(11-9-24)28(26,27)20-13-15(21)3-4-17(20)22/h2-7,12-13H,8-11H2,1H3
InChIKeyNKIRKHKAGXCLFN-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.33
Rot. Bonds3

About 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-methylquinoline

4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-methylquinoline (PubChem CID 133467536) has the molecular formula C20H19F2N3O2S and a molecular weight of 403.45 g/mol. Its IUPAC name is 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-methylquinoline.

Molecular Properties

Compound Name4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-methylquinoline
PubChem CID133467536
Molecular FormulaC20H19F2N3O2S
Molecular Weight403.45 g/mol
Exact Mass403.12
IUPAC Name4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-methylquinoline
SMILESCc1ccc2nccc(N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)c2c1
InChIInChI=1S/C20H19F2N3O2S/c1-14-2-5-18-16(12-14)19(6-7-23-18)24-8-10-25(11-9-24)28(26,27)20-13-15(21)3-4-17(20)22/h2-7,12-13H,8-11H2,1H3
InChIKeyNKIRKHKAGXCLFN-UHFFFAOYSA-N
XLogP3.33
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethenylsulfonylpiperazin-1-yl)-6-fluoroquinoline
CID 174207411
1-(2,5-difluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377890
4-(azepan-1-yl)-6-methylquinoline
CID 133466822
1-(6-fluoroquinolin-4-yl)piperidin-4-one
CID 95929822
7-chloro-4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]quinoline
CID 71658756
6-methyl-4-(4-pyridin-4-ylpiperazin-1-yl)quinoline
CID 133467548
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 50947923
6-fluoro-4-piperidin-1-ylquinoline
CID 142561442
1-(5-bromo-3-methyl-2-pyridinyl)-4-(2,5-difluorophenyl)sulfonylpiperazine
CID 133373089
5-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
CID 126797435
1-(2,5-difluorophenyl)sulfonyl-4-[(2,5-dimethylphenyl)methyl]piperazine
CID 8796966
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 70703577

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-methylquinoline?
The IUPAC name of 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-methylquinoline (CID 133467536) is 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-methylquinoline.
What is the SMILES notation for 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-methylquinoline?
The canonical SMILES for 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-methylquinoline is Cc1ccc2nccc(N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)c2c1.
What is the InChIKey of 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-methylquinoline?
The InChIKey is NKIRKHKAGXCLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O2S/c1-14-2-5-18-16(12-14)19(6-7-23-18)24-8-10-25(11-9-24)28(26,27)20-13-15(21)3-4-17(20)22/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-methylquinoline?
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-methylquinoline has a molecular weight of 403.45 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-methylquinoline is sourced from PubChem (CID 133467536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).