2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-phenylethyl)benzamide

C24H23N3O4S — CID 1312543

IUPAC2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-phenylethyl)benzamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C24H23N3O4S/c28-23(17-32-16-19-10-12-20(13-11-19)27(30)31)26-22-9-5-4-8-21(22)24(29)25-15-14-18-6-2-1-3-7-18/h1-13H,14-17H2,(H,25,29)(H,26,28)
InChIKeyDMJXPHPOYKTKTB-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.44
Rot. Bonds10

About 2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-phenylethyl)benzamide

2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-phenylethyl)benzamide (PubChem CID 1312543) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-phenylethyl)benzamide
PubChem CID1312543
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-phenylethyl)benzamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C24H23N3O4S/c28-23(17-32-16-19-10-12-20(13-11-19)27(30)31)26-22-9-5-4-8-21(22)24(29)25-15-14-18-6-2-1-3-7-18/h1-13H,14-17H2,(H,25,29)(H,26,28)
InChIKeyDMJXPHPOYKTKTB-UHFFFAOYSA-N
XLogP4.44
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.44
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 2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-phenylethyl)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

2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 7514061
N-cyclohexyl-2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide
CID 2928177
N-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]benzamide
CID 3656947
ethyl 2-[2-oxo-2-[2-(2-phenylethylcarbamoyl)anilino]ethyl]sulfanylacetate
CID 8594862
5-nitro-N-[2-(2-phenylethylcarbamoyl)phenyl]furan-2-carboxamide
CID 51148461
2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-N-(2-phenylethyl)benzamide
CID 8886336
2-benzamido-4-nitro-N-(2-phenylethyl)benzamide
CID 1267964
2-[[2-[(2-phenylacetyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 33252278
2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide
CID 26549686
N-(3-amino-3-oxopropyl)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide
CID 56573342
2-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 2942824
[2-(2-phenylethylcarbamoyl)phenyl]carbamothioic S-acid
CID 155166285

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-phenylethyl)benzamide (CID 1312543) is 2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-phenylethyl)benzamide is O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)NCCc1ccccc1.
What is the InChIKey of 2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-phenylethyl)benzamide?
The InChIKey is DMJXPHPOYKTKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c28-23(17-32-16-19-10-12-20(13-11-19)27(30)31)26-22-9-5-4-8-21(22)24(29)25-15-14-18-6-2-1-3-7-18/h1-13H,14-17H2,(H,25,29)(H,26,28).
What are the key properties of 2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-phenylethyl)benzamide?
2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-phenylethyl)benzamide has a molecular weight of 449.53 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 1312543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).