N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide

C19H19FN4O4S — CID 55972235

IUPACN-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(CSCC(=O)NCCNc2cccc(F)c2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19FN4O4S/c1-28-18-6-5-13(9-17(18)24(26)27)11-29-12-19(25)23-8-7-22-16-4-2-3-15(20)14(16)10-21/h2-6,9,22H,7-8,11-12H2,1H3,(H,23,25)
InChIKeyCGAGUVOHDIOCNT-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.08
Rot. Bonds10

About N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide

N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 55972235) has the molecular formula C19H19FN4O4S and a molecular weight of 418.45 g/mol. Its IUPAC name is N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
PubChem CID55972235
Molecular FormulaC19H19FN4O4S
Molecular Weight418.45 g/mol
Exact Mass418.11
IUPAC NameN-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(CSCC(=O)NCCNc2cccc(F)c2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19FN4O4S/c1-28-18-6-5-13(9-17(18)24(26)27)11-29-12-19(25)23-8-7-22-16-4-2-3-15(20)14(16)10-21/h2-6,9,22H,7-8,11-12H2,1H3,(H,23,25)
InChIKeyCGAGUVOHDIOCNT-UHFFFAOYSA-N
XLogP3.08
TPSA117.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide 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-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide
CID 46546116
N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-methyl-2-nitrobenzamide
CID 75373596
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 55712050
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 55992238
N-(3-amino-3-oxopropyl)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide
CID 56573342
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 46686164
2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43778292
N-(3-amino-2-methylpropyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119997031
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46422627
(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 119193744
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56580103

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide (CID 55972235) is N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide is COc1ccc(CSCC(=O)NCCNc2cccc(F)c2C#N)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is CGAGUVOHDIOCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O4S/c1-28-18-6-5-13(9-17(18)24(26)27)11-29-12-19(25)23-8-7-22-16-4-2-3-15(20)14(16)10-21/h2-6,9,22H,7-8,11-12H2,1H3,(H,23,25).
What are the key properties of N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 418.45 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 55972235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).