2-[4-[2-(2,4-difluorophenyl)-2-oxoethyl]phenyl]sulfonylbenzonitrile

C21H13F2NO3S — CID 21099418

IUPAC2-[4-[2-(2,4-difluorophenyl)-2-oxoethyl]phenyl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)c1ccc(CC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C21H13F2NO3S/c22-16-7-10-18(19(23)12-16)20(25)11-14-5-8-17(9-6-14)28(26,27)21-4-2-1-3-15(21)13-24/h1-10,12H,11H2
InChIKeyVWJYRLWUTJUQHU-UHFFFAOYSA-N
MW397.40 g/mol
LogP4.09
Rot. Bonds5

About 2-[4-[2-(2,4-difluorophenyl)-2-oxoethyl]phenyl]sulfonylbenzonitrile

2-[4-[2-(2,4-difluorophenyl)-2-oxoethyl]phenyl]sulfonylbenzonitrile (PubChem CID 21099418) has the molecular formula C21H13F2NO3S and a molecular weight of 397.40 g/mol. Its IUPAC name is 2-[4-[2-(2,4-difluorophenyl)-2-oxoethyl]phenyl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-(2,4-difluorophenyl)-2-oxoethyl]phenyl]sulfonylbenzonitrile
PubChem CID21099418
Molecular FormulaC21H13F2NO3S
Molecular Weight397.40 g/mol
Exact Mass397.06
IUPAC Name2-[4-[2-(2,4-difluorophenyl)-2-oxoethyl]phenyl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)c1ccc(CC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C21H13F2NO3S/c22-16-7-10-18(19(23)12-16)20(25)11-14-5-8-17(9-6-14)28(26,27)21-4-2-1-3-15(21)13-24/h1-10,12H,11H2
InChIKeyVWJYRLWUTJUQHU-UHFFFAOYSA-N
XLogP4.09
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-(2,4-difluorophenyl)-2-oxoethyl]phenyl]sulfonylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-Oxo-9H-thioxanthene-3-carbonitrile 10,10-dioxide
CID 103957
1,3-Diarylprop-2-yn-1-one, 13g
CID 11688142
(E)-3-(4-Fluorophenyl)-1-(4-(methylsulfonyl)phenyl)-2-phenylprop-2-en-1-one
CID 46934095
(Z)-3-(4-Fluorophenyl)-1-(4-(methylsulfonyl)phenyl)-2-phenylprop-2-en-1-one
CID 46934096
2-(4-Fluorophenyl)-1,1-dioxothiochromen-4-one
CID 168291466
(3-Fluorophenyl)-[2-(4-methylsulfonylphenyl)phenyl]methanone
CID 9903237
(5-Ethyl-2-methylsulfonylphenyl)-(4-fluorophenyl)methanone
CID 13838786
(E)-3-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
CID 8446789
9,10,10-Trioxo-7-propan-2-ylthioxanthene-3-carbonitrile
CID 10495235
4-[(E)-1-(4-acetylphenyl)-3,3,3-trifluoroprop-1-enyl]sulfonylbenzonitrile
CID 168270348
(E)-3-(2,3-difluorophenyl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
CID 171352463
4-(4-Oxo-2-phenyl-4H-thiochromen-3-ylmethyl)-benzonitrile
CID 2818332

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,4-difluorophenyl)-2-oxoethyl]phenyl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[2-(2,4-difluorophenyl)-2-oxoethyl]phenyl]sulfonylbenzonitrile (CID 21099418) is 2-[4-[2-(2,4-difluorophenyl)-2-oxoethyl]phenyl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[2-(2,4-difluorophenyl)-2-oxoethyl]phenyl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[2-(2,4-difluorophenyl)-2-oxoethyl]phenyl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)c1ccc(CC(=O)c2ccc(F)cc2F)cc1.
What is the InChIKey of 2-[4-[2-(2,4-difluorophenyl)-2-oxoethyl]phenyl]sulfonylbenzonitrile?
The InChIKey is VWJYRLWUTJUQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2NO3S/c22-16-7-10-18(19(23)12-16)20(25)11-14-5-8-17(9-6-14)28(26,27)21-4-2-1-3-15(21)13-24/h1-10,12H,11H2.
What are the key properties of 2-[4-[2-(2,4-difluorophenyl)-2-oxoethyl]phenyl]sulfonylbenzonitrile?
2-[4-[2-(2,4-difluorophenyl)-2-oxoethyl]phenyl]sulfonylbenzonitrile has a molecular weight of 397.40 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,4-difluorophenyl)-2-oxoethyl]phenyl]sulfonylbenzonitrile is sourced from PubChem (CID 21099418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).