3-(3-fluorophenyl)sulfonyl-8-(4-(111C)methylpiperazin-1-yl)quinoline

C20H20FN3O2S — CID 11696674

IUPAC3-(3-fluorophenyl)sulfonyl-8-(4-(111C)methylpiperazin-1-yl)quinoline
SMILES[11CH3]N1CCN(c2cccc3cc(S(=O)(=O)c4cccc(F)c4)cnc23)CC1
InChIInChI=1S/C20H20FN3O2S/c1-23-8-10-24(11-9-23)19-7-2-4-15-12-18(14-22-20(15)19)27(25,26)17-6-3-5-16(21)13-17/h2-7,12-14H,8-11H2,1H3/i1-1
InChIKeyPXVJEDOZGDZJQY-BJUDXGSMSA-N
MW384.46 g/mol
LogP2.96
Rot. Bonds3

About 3-(3-fluorophenyl)sulfonyl-8-(4-(111C)methylpiperazin-1-yl)quinoline

3-(3-fluorophenyl)sulfonyl-8-(4-(111C)methylpiperazin-1-yl)quinoline (PubChem CID 11696674) has the molecular formula C20H20FN3O2S and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-(3-fluorophenyl)sulfonyl-8-(4-(111C)methylpiperazin-1-yl)quinoline.

Molecular Properties

Compound Name3-(3-fluorophenyl)sulfonyl-8-(4-(111C)methylpiperazin-1-yl)quinoline
PubChem CID11696674
Molecular FormulaC20H20FN3O2S
Molecular Weight384.46 g/mol
Exact Mass384.14
IUPAC Name3-(3-fluorophenyl)sulfonyl-8-(4-(111C)methylpiperazin-1-yl)quinoline
SMILES[11CH3]N1CCN(c2cccc3cc(S(=O)(=O)c4cccc(F)c4)cnc23)CC1
InChIInChI=1S/C20H20FN3O2S/c1-23-8-10-24(11-9-23)19-7-2-4-15-12-18(14-22-20(15)19)27(25,26)17-6-3-5-16(21)13-17/h2-7,12-14H,8-11H2,1H3/i1-1
InChIKeyPXVJEDOZGDZJQY-BJUDXGSMSA-N
XLogP2.96
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)sulfonyl-8-(4-(111C)methylpiperazin-1-yl)quinoline?
The IUPAC name of 3-(3-fluorophenyl)sulfonyl-8-(4-(111C)methylpiperazin-1-yl)quinoline (CID 11696674) is 3-(3-fluorophenyl)sulfonyl-8-(4-(111C)methylpiperazin-1-yl)quinoline.
What is the SMILES notation for 3-(3-fluorophenyl)sulfonyl-8-(4-(111C)methylpiperazin-1-yl)quinoline?
The canonical SMILES for 3-(3-fluorophenyl)sulfonyl-8-(4-(111C)methylpiperazin-1-yl)quinoline is [11CH3]N1CCN(c2cccc3cc(S(=O)(=O)c4cccc(F)c4)cnc23)CC1.
What is the InChIKey of 3-(3-fluorophenyl)sulfonyl-8-(4-(111C)methylpiperazin-1-yl)quinoline?
The InChIKey is PXVJEDOZGDZJQY-BJUDXGSMSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-23-8-10-24(11-9-23)19-7-2-4-15-12-18(14-22-20(15)19)27(25,26)17-6-3-5-16(21)13-17/h2-7,12-14H,8-11H2,1H3/i1-1.
What are the key properties of 3-(3-fluorophenyl)sulfonyl-8-(4-(111C)methylpiperazin-1-yl)quinoline?
3-(3-fluorophenyl)sulfonyl-8-(4-(111C)methylpiperazin-1-yl)quinoline has a molecular weight of 384.46 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)sulfonyl-8-(4-(111C)methylpiperazin-1-yl)quinoline is sourced from PubChem (CID 11696674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).