2-(2,4-dichlorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone

C21H15Cl2NO5S — CID 158200674

IUPAC2-(2,4-dichlorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1Cl)c1ccccc1CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15Cl2NO5S/c22-16-6-5-14(20(23)12-16)11-21(25)19-4-2-1-3-15(19)13-30(28,29)18-9-7-17(8-10-18)24(26)27/h1-10,12H,11,13H2
InChIKeyNKMJEHOBFMDRTA-UHFFFAOYSA-N
MW464.33 g/mol
LogP5.30
Rot. Bonds7

About 2-(2,4-dichlorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone

2-(2,4-dichlorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone (PubChem CID 158200674) has the molecular formula C21H15Cl2NO5S and a molecular weight of 464.33 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone
PubChem CID158200674
Molecular FormulaC21H15Cl2NO5S
Molecular Weight464.33 g/mol
Exact Mass463.00
IUPAC Name2-(2,4-dichlorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1Cl)c1ccccc1CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15Cl2NO5S/c22-16-6-5-14(20(23)12-16)11-21(25)19-4-2-1-3-15(19)13-30(28,29)18-9-7-17(8-10-18)24(26)27/h1-10,12H,11,13H2
InChIKeyNKMJEHOBFMDRTA-UHFFFAOYSA-N
XLogP5.30
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.33
LogP ≤ 55.30
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-(2,4-dichlorophenyl)-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-(3-chloro-4-fluorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone
CID 147702771
1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene
CID 13256956
1-[2-[(4-bromophenyl)sulfonylmethyl]phenyl]-3-(2,4-dichlorophenyl)propan-2-one
CID 158315475
N-[(2,4-dichlorophenyl)methyl]-4-nitrobenzenesulfonamide
CID 1260783
2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene
CID 2324900
1-(benzenesulfonylmethyl)-2-methylsulfonyl-4-nitrobenzene
CID 13256966
1-(2-chloro-5-nitrophenyl)-2-(3-chlorophenyl)ethanone
CID 148638353
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
2-(2,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 63411438
2-(2-chloro-4-nitrophenyl)ethanethioic S-acid
CID 91621429
N-[(2,4-dichlorophenyl)methyl]-2-(4-nitrophenyl)acetamide
CID 9218215
[4-chloro-2-[2-(2-chloro-4-nitrophenyl)acetyl]phenoxy]methyl acetate
CID 161157264

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone?
The IUPAC name of 2-(2,4-dichlorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone (CID 158200674) is 2-(2,4-dichlorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone?
The canonical SMILES for 2-(2,4-dichlorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone is O=C(Cc1ccc(Cl)cc1Cl)c1ccccc1CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone?
The InChIKey is NKMJEHOBFMDRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2NO5S/c22-16-6-5-14(20(23)12-16)11-21(25)19-4-2-1-3-15(19)13-30(28,29)18-9-7-17(8-10-18)24(26)27/h1-10,12H,11,13H2.
What are the key properties of 2-(2,4-dichlorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone?
2-(2,4-dichlorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone has a molecular weight of 464.33 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone is sourced from PubChem (CID 158200674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).