2-(3-chloro-4-fluorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone

C21H15ClFNO5S — CID 147702771

IUPAC2-(3-chloro-4-fluorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone
SMILESO=C(Cc1ccc(F)c(Cl)c1)c1ccccc1CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15ClFNO5S/c22-19-11-14(5-10-20(19)23)12-21(25)18-4-2-1-3-15(18)13-30(28,29)17-8-6-16(7-9-17)24(26)27/h1-11H,12-13H2
InChIKeyGTEKEPHCDACHGM-UHFFFAOYSA-N
MW447.87 g/mol
LogP4.79
Rot. Bonds7

About 2-(3-chloro-4-fluorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone

2-(3-chloro-4-fluorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone (PubChem CID 147702771) has the molecular formula C21H15ClFNO5S and a molecular weight of 447.87 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone
PubChem CID147702771
Molecular FormulaC21H15ClFNO5S
Molecular Weight447.87 g/mol
Exact Mass447.03
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone
SMILESO=C(Cc1ccc(F)c(Cl)c1)c1ccccc1CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15ClFNO5S/c22-19-11-14(5-10-20(19)23)12-21(25)18-4-2-1-3-15(18)13-30(28,29)17-8-6-16(7-9-17)24(26)27/h1-11H,12-13H2
InChIKeyGTEKEPHCDACHGM-UHFFFAOYSA-N
XLogP4.79
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.87
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(3-chloro-4-fluorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone 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

2-(2,4-dichlorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone
CID 158200674
1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene
CID 13256956
2-(3-chloro-4-fluorophenyl)-1-phenylethanone
CID 67471302
1-(2-chloro-5-nitrophenyl)-2-(3-chlorophenyl)ethanone
CID 148638353
1-(2-nitrophenyl)-2-(4-nitrophenyl)ethanone
CID 12844789
1-(4-fluoro-2,5-dihydroxyphenyl)-2-(4-nitrophenyl)ethanone
CID 142064486
1-(4-chloro-2-nitrophenyl)-2-(3,4-dichlorophenyl)ethanone
CID 63527874
1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfonylethanone
CID 10739240
2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene
CID 2324900
4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline
CID 103042395
methyl 2-[2-(4-nitrophenyl)acetyl]benzoate
CID 71393749
1-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-nitrophenyl)sulfonylethanone
CID 102115741

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone (CID 147702771) is 2-(3-chloro-4-fluorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone is O=C(Cc1ccc(F)c(Cl)c1)c1ccccc1CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone?
The InChIKey is GTEKEPHCDACHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO5S/c22-19-11-14(5-10-20(19)23)12-21(25)18-4-2-1-3-15(18)13-30(28,29)17-8-6-16(7-9-17)24(26)27/h1-11H,12-13H2.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone?
2-(3-chloro-4-fluorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone has a molecular weight of 447.87 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone is sourced from PubChem (CID 147702771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).