2-chloro-4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide

C18H15ClFNO4S — CID 11545691

IUPAC2-chloro-4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
SMILESCC1(C)OC(c2ccc(S(N)(=O)=O)c(Cl)c2)=C(c2cccc(F)c2)C1=O
InChIInChI=1S/C18H15ClFNO4S/c1-18(2)17(22)15(10-4-3-5-12(20)8-10)16(25-18)11-6-7-14(13(19)9-11)26(21,23)24/h3-9H,1-2H3,(H2,21,23,24)
InChIKeyJTRKQCZFGOFVKB-UHFFFAOYSA-N
MW395.84 g/mol
LogP3.37
Rot. Bonds3

About 2-chloro-4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide

2-chloro-4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide (PubChem CID 11545691) has the molecular formula C18H15ClFNO4S and a molecular weight of 395.84 g/mol. Its IUPAC name is 2-chloro-4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
PubChem CID11545691
Molecular FormulaC18H15ClFNO4S
Molecular Weight395.84 g/mol
Exact Mass395.04
IUPAC Name2-chloro-4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
SMILESCC1(C)OC(c2ccc(S(N)(=O)=O)c(Cl)c2)=C(c2cccc(F)c2)C1=O
InChIInChI=1S/C18H15ClFNO4S/c1-18(2)17(22)15(10-4-3-5-12(20)8-10)16(25-18)11-6-7-14(13(19)9-11)26(21,23)24/h3-9H,1-2H3,(H2,21,23,24)
InChIKeyJTRKQCZFGOFVKB-UHFFFAOYSA-N
XLogP3.37
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide (CID 11545691) is 2-chloro-4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide is CC1(C)OC(c2ccc(S(N)(=O)=O)c(Cl)c2)=C(c2cccc(F)c2)C1=O.
What is the InChIKey of 2-chloro-4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide?
The InChIKey is JTRKQCZFGOFVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO4S/c1-18(2)17(22)15(10-4-3-5-12(20)8-10)16(25-18)11-6-7-14(13(19)9-11)26(21,23)24/h3-9H,1-2H3,(H2,21,23,24).
What are the key properties of 2-chloro-4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide?
2-chloro-4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide has a molecular weight of 395.84 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide is sourced from PubChem (CID 11545691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).