6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylquinoline

C26H23F2N3O2S — CID 18590830

IUPAC6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylquinoline
SMILESCc1ccc(S(=O)(=O)c2cnc3ccc(F)cc3c2N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C26H23F2N3O2S/c1-18-6-9-20(10-7-18)34(32,33)25-17-29-23-11-8-19(27)16-21(23)26(25)31-14-12-30(13-15-31)24-5-3-2-4-22(24)28/h2-11,16-17H,12-15H2,1H3
InChIKeyUFNJWUMSOXNPDO-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.98
Rot. Bonds4

About 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylquinoline

6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylquinoline (PubChem CID 18590830) has the molecular formula C26H23F2N3O2S and a molecular weight of 479.55 g/mol. Its IUPAC name is 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylquinoline.

Molecular Properties

Compound Name6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylquinoline
PubChem CID18590830
Molecular FormulaC26H23F2N3O2S
Molecular Weight479.55 g/mol
Exact Mass479.15
IUPAC Name6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylquinoline
SMILESCc1ccc(S(=O)(=O)c2cnc3ccc(F)cc3c2N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C26H23F2N3O2S/c1-18-6-9-20(10-7-18)34(32,33)25-17-29-23-11-8-19(27)16-21(23)26(25)31-14-12-30(13-15-31)24-5-3-2-4-22(24)28/h2-11,16-17H,12-15H2,1H3
InChIKeyUFNJWUMSOXNPDO-UHFFFAOYSA-N
XLogP4.98
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylquinoline?
The IUPAC name of 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylquinoline (CID 18590830) is 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylquinoline.
What is the SMILES notation for 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylquinoline?
The canonical SMILES for 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylquinoline is Cc1ccc(S(=O)(=O)c2cnc3ccc(F)cc3c2N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylquinoline?
The InChIKey is UFNJWUMSOXNPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O2S/c1-18-6-9-20(10-7-18)34(32,33)25-17-29-23-11-8-19(27)16-21(23)26(25)31-14-12-30(13-15-31)24-5-3-2-4-22(24)28/h2-11,16-17H,12-15H2,1H3.
What are the key properties of 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylquinoline?
6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylquinoline has a molecular weight of 479.55 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylquinoline is sourced from PubChem (CID 18590830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).