N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide

C28H19ClF3N3O4S — CID 21171090

IUPACN-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H19ClF3N3O4S/c29-23-14-9-19(28(30,31)32)16-24(23)34-27(37)25(17-5-2-1-3-6-17)40-22-12-10-20(11-13-22)33-26(36)18-7-4-8-21(15-18)35(38)39/h1-16,25H,(H,33,36)(H,34,37)
InChIKeyTWAMCRVJVRLZHW-UHFFFAOYSA-N
MW585.99 g/mol
LogP7.99
Rot. Bonds8

About N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide

N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 21171090) has the molecular formula C28H19ClF3N3O4S and a molecular weight of 585.99 g/mol. Its IUPAC name is N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
PubChem CID21171090
Molecular FormulaC28H19ClF3N3O4S
Molecular Weight585.99 g/mol
Exact Mass585.07
IUPAC NameN-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H19ClF3N3O4S/c29-23-14-9-19(28(30,31)32)16-24(23)34-27(37)25(17-5-2-1-3-6-17)40-22-12-10-20(11-13-22)33-26(36)18-7-4-8-21(15-18)35(38)39/h1-16,25H,(H,33,36)(H,34,37)
InChIKeyTWAMCRVJVRLZHW-UHFFFAOYSA-N
XLogP7.99
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.99
LogP ≤ 57.99
H-Bond Donors ≤ 52
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-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-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

N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23100209
N-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21169111
methyl 2-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 21169046
3-chloro-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 21169020
3-methyl-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23101136
N-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21168074
N-(3-benzamido-4-chlorophenyl)-3-nitrobenzamide
CID 4620848
N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21168422
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905195
N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169110
2-[[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895786

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (CID 21171090) is N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is O=C(Nc1ccc(SC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?
The InChIKey is TWAMCRVJVRLZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF3N3O4S/c29-23-14-9-19(28(30,31)32)16-24(23)34-27(37)25(17-5-2-1-3-6-17)40-22-12-10-20(11-13-22)33-26(36)18-7-4-8-21(15-18)35(38)39/h1-16,25H,(H,33,36)(H,34,37).
What are the key properties of N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?
N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 585.99 g/mol, XLogP of 7.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 21171090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).