4-chloro-N-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]benzamide

C20H12ClF3N2O3S — CID 2818597

IUPAC4-chloro-N-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]benzamide
SMILESO=C(Nc1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C20H12ClF3N2O3S/c21-14-8-5-12(6-9-14)19(27)25-15-3-1-2-4-17(15)30-18-10-7-13(20(22,23)24)11-16(18)26(28)29/h1-11H,(H,25,27)
InChIKeyLCURITKXYJMFEL-UHFFFAOYSA-N
MW452.84 g/mol
LogP6.67
Rot. Bonds5

About 4-chloro-N-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]benzamide

4-chloro-N-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]benzamide (PubChem CID 2818597) has the molecular formula C20H12ClF3N2O3S and a molecular weight of 452.84 g/mol. Its IUPAC name is 4-chloro-N-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]benzamide
PubChem CID2818597
Molecular FormulaC20H12ClF3N2O3S
Molecular Weight452.84 g/mol
Exact Mass452.02
IUPAC Name4-chloro-N-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]benzamide
SMILESO=C(Nc1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C20H12ClF3N2O3S/c21-14-8-5-12(6-9-14)19(27)25-15-3-1-2-4-17(15)30-18-10-7-13(20(22,23)24)11-16(18)26(28)29/h1-11H,(H,25,27)
InChIKeyLCURITKXYJMFEL-UHFFFAOYSA-N
XLogP6.67
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.84
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]benzamide 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

1-(2-chloro-4-methylphenyl)-3-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]thiourea
CID 2818599
N-methoxy-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide
CID 154836083
N-(2-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1250489
N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide
CID 143133205
4-chloro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 16623224
4-chloro-N-(2-methylsulfanylphenyl)benzamide
CID 2091832
4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide
CID 90064329
4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide
CID 67757758
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitrobenzamide
CID 3582375
3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 63089661
4-chloro-3,5-dinitro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3523011
2-[(4-chlorobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90011775

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]benzamide (CID 2818597) is 4-chloro-N-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]benzamide is O=C(Nc1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]benzamide?
The InChIKey is LCURITKXYJMFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N2O3S/c21-14-8-5-12(6-9-14)19(27)25-15-3-1-2-4-17(15)30-18-10-7-13(20(22,23)24)11-16(18)26(28)29/h1-11H,(H,25,27).
What are the key properties of 4-chloro-N-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]benzamide?
4-chloro-N-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]benzamide has a molecular weight of 452.84 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 2818597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).