4-[6-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide

C21H13F2NO4S — CID 18324911

IUPAC4-[6-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2oc3ccc(F)cc3c(=O)c2-c2cccc(F)c2)cc1
InChIInChI=1S/C21H13F2NO4S/c22-14-3-1-2-13(10-14)19-20(25)17-11-15(23)6-9-18(17)28-21(19)12-4-7-16(8-5-12)29(24,26)27/h1-11H,(H2,24,26,27)
InChIKeyFKPUCVRQSUDGSQ-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.05
Rot. Bonds3

About 4-[6-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide

4-[6-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide (PubChem CID 18324911) has the molecular formula C21H13F2NO4S and a molecular weight of 413.40 g/mol. Its IUPAC name is 4-[6-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide
PubChem CID18324911
Molecular FormulaC21H13F2NO4S
Molecular Weight413.40 g/mol
Exact Mass413.05
IUPAC Name4-[6-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2oc3ccc(F)cc3c(=O)c2-c2cccc(F)c2)cc1
InChIInChI=1S/C21H13F2NO4S/c22-14-3-1-2-13(10-14)19-20(25)17-11-15(23)6-9-18(17)28-21(19)12-4-7-16(8-5-12)29(24,26)27/h1-11H,(H2,24,26,27)
InChIKeyFKPUCVRQSUDGSQ-UHFFFAOYSA-N
XLogP4.05
TPSA90.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide?
The IUPAC name of 4-[6-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide (CID 18324911) is 4-[6-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2oc3ccc(F)cc3c(=O)c2-c2cccc(F)c2)cc1.
What is the InChIKey of 4-[6-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide?
The InChIKey is FKPUCVRQSUDGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2NO4S/c22-14-3-1-2-13(10-14)19-20(25)17-11-15(23)6-9-18(17)28-21(19)12-4-7-16(8-5-12)29(24,26)27/h1-11H,(H2,24,26,27).
What are the key properties of 4-[6-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide?
4-[6-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide has a molecular weight of 413.40 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide is sourced from PubChem (CID 18324911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).