N-[2-(2-chlorophenyl)ethyl]-4-(2-chlorophenyl)sulfonyl-3-nitrobenzamide

C21H16Cl2N2O5S — CID 4105630

IUPACN-[2-(2-chlorophenyl)ethyl]-4-(2-chlorophenyl)sulfonyl-3-nitrobenzamide
SMILESO=C(NCCc1ccccc1Cl)c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H16Cl2N2O5S/c22-16-6-2-1-5-14(16)11-12-24-21(26)15-9-10-20(18(13-15)25(27)28)31(29,30)19-8-4-3-7-17(19)23/h1-10,13H,11-12H2,(H,24,26)
InChIKeyYJLOZJXLYKBHPW-UHFFFAOYSA-N
MW479.34 g/mol
LogP4.71
Rot. Bonds7

About N-[2-(2-chlorophenyl)ethyl]-4-(2-chlorophenyl)sulfonyl-3-nitrobenzamide

N-[2-(2-chlorophenyl)ethyl]-4-(2-chlorophenyl)sulfonyl-3-nitrobenzamide (PubChem CID 4105630) has the molecular formula C21H16Cl2N2O5S and a molecular weight of 479.34 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-4-(2-chlorophenyl)sulfonyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-4-(2-chlorophenyl)sulfonyl-3-nitrobenzamide
PubChem CID4105630
Molecular FormulaC21H16Cl2N2O5S
Molecular Weight479.34 g/mol
Exact Mass478.02
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-4-(2-chlorophenyl)sulfonyl-3-nitrobenzamide
SMILESO=C(NCCc1ccccc1Cl)c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H16Cl2N2O5S/c22-16-6-2-1-5-14(16)11-12-24-21(26)15-9-10-20(18(13-15)25(27)28)31(29,30)19-8-4-3-7-17(19)23/h1-10,13H,11-12H2,(H,24,26)
InChIKeyYJLOZJXLYKBHPW-UHFFFAOYSA-N
XLogP4.71
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 54.71
H-Bond Donors ≤ 51
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 N-[2-(2-chlorophenyl)ethyl]-4-(2-chlorophenyl)sulfonyl-3-nitrobenzamide 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

4-(2-chlorophenyl)sulfonyl-N-cyclohexyl-3-nitrobenzamide
CID 4105633
4-[(2-chlorophenyl)methylamino]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 27538218
4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 126189821
[4-(2-chlorophenyl)piperazin-1-yl]-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone
CID 4105634
[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone
CID 4068054
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
N-[2-(2,4-dichlorophenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 2557905
4-[(2-chlorophenyl)methylamino]-3-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 55369215
[4-[(2-chlorophenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone
CID 4059145
N-[2-(2-chlorophenyl)ethyl]-4-(2-phenylethynyl)benzamide
CID 25126325
4-(2-carboxylatophenyl)sulfonyl-3-nitrobenzoate
CID 3308291
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)ethyl]-4-(2-chlorophenyl)sulfonyl-3-nitrobenzamide?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-4-(2-chlorophenyl)sulfonyl-3-nitrobenzamide (CID 4105630) is N-[2-(2-chlorophenyl)ethyl]-4-(2-chlorophenyl)sulfonyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-4-(2-chlorophenyl)sulfonyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-4-(2-chlorophenyl)sulfonyl-3-nitrobenzamide is O=C(NCCc1ccccc1Cl)c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-4-(2-chlorophenyl)sulfonyl-3-nitrobenzamide?
The InChIKey is YJLOZJXLYKBHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O5S/c22-16-6-2-1-5-14(16)11-12-24-21(26)15-9-10-20(18(13-15)25(27)28)31(29,30)19-8-4-3-7-17(19)23/h1-10,13H,11-12H2,(H,24,26).
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-4-(2-chlorophenyl)sulfonyl-3-nitrobenzamide?
N-[2-(2-chlorophenyl)ethyl]-4-(2-chlorophenyl)sulfonyl-3-nitrobenzamide has a molecular weight of 479.34 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)ethyl]-4-(2-chlorophenyl)sulfonyl-3-nitrobenzamide is sourced from PubChem (CID 4105630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).