2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4,6-dimethoxyquinoline

C22H24FN3O4S — CID 171348067

IUPAC2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4,6-dimethoxyquinoline
SMILESCOc1ccc2nc(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)cc(OC)c2c1
InChIInChI=1S/C22H24FN3O4S/c1-29-17-7-8-20-18(14-17)21(30-2)13-16(24-20)15-25-9-11-26(12-10-25)31(27,28)22-6-4-3-5-19(22)23/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyPOJLVBKMGUXKQO-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.90
Rot. Bonds6

About 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4,6-dimethoxyquinoline

2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4,6-dimethoxyquinoline (PubChem CID 171348067) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4,6-dimethoxyquinoline.

Molecular Properties

Compound Name2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4,6-dimethoxyquinoline
PubChem CID171348067
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Name2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4,6-dimethoxyquinoline
SMILESCOc1ccc2nc(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)cc(OC)c2c1
InChIInChI=1S/C22H24FN3O4S/c1-29-17-7-8-20-18(14-17)21(30-2)13-16(24-20)15-25-9-11-26(12-10-25)31(27,28)22-6-4-3-5-19(22)23/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyPOJLVBKMGUXKQO-UHFFFAOYSA-N
XLogP2.90
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4,6-dimethoxyquinoline?
The IUPAC name of 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4,6-dimethoxyquinoline (CID 171348067) is 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4,6-dimethoxyquinoline.
What is the SMILES notation for 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4,6-dimethoxyquinoline?
The canonical SMILES for 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4,6-dimethoxyquinoline is COc1ccc2nc(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)cc(OC)c2c1.
What is the InChIKey of 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4,6-dimethoxyquinoline?
The InChIKey is POJLVBKMGUXKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-29-17-7-8-20-18(14-17)21(30-2)13-16(24-20)15-25-9-11-26(12-10-25)31(27,28)22-6-4-3-5-19(22)23/h3-8,13-14H,9-12,15H2,1-2H3.
What are the key properties of 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4,6-dimethoxyquinoline?
2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4,6-dimethoxyquinoline has a molecular weight of 445.52 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4,6-dimethoxyquinoline is sourced from PubChem (CID 171348067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).