4-[4-oxo-3-(2,4,6-trichlorophenyl)chromen-2-yl]benzenesulfonamide

C21H12Cl3NO4S — CID 142639381

IUPAC4-[4-oxo-3-(2,4,6-trichlorophenyl)chromen-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2c(Cl)cc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H12Cl3NO4S/c22-12-9-15(23)18(16(24)10-12)19-20(26)14-3-1-2-4-17(14)29-21(19)11-5-7-13(8-6-11)30(25,27)28/h1-10H,(H2,25,27,28)
InChIKeyFBUPZWIYAAUPJV-UHFFFAOYSA-N
MW480.76 g/mol
LogP5.73
Rot. Bonds3

About 4-[4-oxo-3-(2,4,6-trichlorophenyl)chromen-2-yl]benzenesulfonamide

4-[4-oxo-3-(2,4,6-trichlorophenyl)chromen-2-yl]benzenesulfonamide (PubChem CID 142639381) has the molecular formula C21H12Cl3NO4S and a molecular weight of 480.76 g/mol. Its IUPAC name is 4-[4-oxo-3-(2,4,6-trichlorophenyl)chromen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-oxo-3-(2,4,6-trichlorophenyl)chromen-2-yl]benzenesulfonamide
PubChem CID142639381
Molecular FormulaC21H12Cl3NO4S
Molecular Weight480.76 g/mol
Exact Mass478.96
IUPAC Name4-[4-oxo-3-(2,4,6-trichlorophenyl)chromen-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2c(Cl)cc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H12Cl3NO4S/c22-12-9-15(23)18(16(24)10-12)19-20(26)14-3-1-2-4-17(14)29-21(19)11-5-7-13(8-6-11)30(25,27)28/h1-10H,(H2,25,27,28)
InChIKeyFBUPZWIYAAUPJV-UHFFFAOYSA-N
XLogP5.73
TPSA90.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.76
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(5-chlorothiophen-2-yl)-4-oxochromen-2-yl]benzenesulfonamide
CID 142639086
3-(2,6-dichlorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 142639106
4-[3-(3-methylphenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 18324999
3-(4-chlorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324974
4-[3-(2,3-dihydro-1-benzofuran-5-yl)-4-oxochromen-2-yl]benzenesulfonamide
CID 142639265
3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 142639582
3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324902
3-(4-hydroxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324893
4-[3-(2-fluorophenyl)-4-sulfanylidenechromen-2-yl]benzenesulfonamide
CID 18325029
3-(3-chloro-4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione
CID 18324977
4-[3-(4-fluorophenyl)-7-methoxy-4-oxochromen-2-yl]benzenesulfonamide
CID 18324892
3-(4-chlorophenyl)sulfonylchromen-4-one
CID 154714717

Frequently Asked Questions

What is the IUPAC name of 4-[4-oxo-3-(2,4,6-trichlorophenyl)chromen-2-yl]benzenesulfonamide?
The IUPAC name of 4-[4-oxo-3-(2,4,6-trichlorophenyl)chromen-2-yl]benzenesulfonamide (CID 142639381) is 4-[4-oxo-3-(2,4,6-trichlorophenyl)chromen-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-oxo-3-(2,4,6-trichlorophenyl)chromen-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-oxo-3-(2,4,6-trichlorophenyl)chromen-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2c(Cl)cc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-[4-oxo-3-(2,4,6-trichlorophenyl)chromen-2-yl]benzenesulfonamide?
The InChIKey is FBUPZWIYAAUPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl3NO4S/c22-12-9-15(23)18(16(24)10-12)19-20(26)14-3-1-2-4-17(14)29-21(19)11-5-7-13(8-6-11)30(25,27)28/h1-10H,(H2,25,27,28).
What are the key properties of 4-[4-oxo-3-(2,4,6-trichlorophenyl)chromen-2-yl]benzenesulfonamide?
4-[4-oxo-3-(2,4,6-trichlorophenyl)chromen-2-yl]benzenesulfonamide has a molecular weight of 480.76 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-oxo-3-(2,4,6-trichlorophenyl)chromen-2-yl]benzenesulfonamide is sourced from PubChem (CID 142639381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).