4-[3-(3,4-difluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide

C21H13F2NO4S — CID 18324910

IUPAC4-[3-(3,4-difluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H13F2NO4S/c22-16-10-7-13(11-17(16)23)19-20(25)15-3-1-2-4-18(15)28-21(19)12-5-8-14(9-6-12)29(24,26)27/h1-11H,(H2,24,26,27)
InChIKeyQYOFQJBKSKFWAR-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.05
Rot. Bonds3

About 4-[3-(3,4-difluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide

4-[3-(3,4-difluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide (PubChem CID 18324910) has the molecular formula C21H13F2NO4S and a molecular weight of 413.40 g/mol. Its IUPAC name is 4-[3-(3,4-difluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(3,4-difluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide
PubChem CID18324910
Molecular FormulaC21H13F2NO4S
Molecular Weight413.40 g/mol
Exact Mass413.05
IUPAC Name4-[3-(3,4-difluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H13F2NO4S/c22-16-10-7-13(11-17(16)23)19-20(25)15-3-1-2-4-18(15)28-21(19)12-5-8-14(9-6-12)29(24,26)27/h1-11H,(H2,24,26,27)
InChIKeyQYOFQJBKSKFWAR-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-[3-(3,4-difluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(3,4-difluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide (CID 18324910) is 4-[3-(3,4-difluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(3,4-difluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(3,4-difluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 4-[3-(3,4-difluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide?
The InChIKey is QYOFQJBKSKFWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2NO4S/c22-16-10-7-13(11-17(16)23)19-20(25)15-3-1-2-4-18(15)28-21(19)12-5-8-14(9-6-12)29(24,26)27/h1-11H,(H2,24,26,27).
What are the key properties of 4-[3-(3,4-difluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide?
4-[3-(3,4-difluorophenyl)-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-[3-(3,4-difluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide is sourced from PubChem (CID 18324910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).