N-[2-(cyanomethylsulfanyl)phenyl]-2-(4-fluoro-3-nitroanilino)acetamide

C16H13FN4O3S — CID 26507948

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-(4-fluoro-3-nitroanilino)acetamide
SMILESN#CCSc1ccccc1NC(=O)CNc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13FN4O3S/c17-12-6-5-11(9-14(12)21(23)24)19-10-16(22)20-13-3-1-2-4-15(13)25-8-7-18/h1-6,9,19H,8,10H2,(H,20,22)
InChIKeyOCAMPLPRJZIFLZ-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.40
Rot. Bonds7

About N-[2-(cyanomethylsulfanyl)phenyl]-2-(4-fluoro-3-nitroanilino)acetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-(4-fluoro-3-nitroanilino)acetamide (PubChem CID 26507948) has the molecular formula C16H13FN4O3S and a molecular weight of 360.37 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-(4-fluoro-3-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-(4-fluoro-3-nitroanilino)acetamide
PubChem CID26507948
Molecular FormulaC16H13FN4O3S
Molecular Weight360.37 g/mol
Exact Mass360.07
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-(4-fluoro-3-nitroanilino)acetamide
SMILESN#CCSc1ccccc1NC(=O)CNc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13FN4O3S/c17-12-6-5-11(9-14(12)21(23)24)19-10-16(22)20-13-3-1-2-4-15(13)25-8-7-18/h1-6,9,19H,8,10H2,(H,20,22)
InChIKeyOCAMPLPRJZIFLZ-UHFFFAOYSA-N
XLogP3.40
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7484459
2-(2-bromoanilino)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 42069221
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-phenylsulfanylanilino)acetamide
CID 42068568
N-(3,4-dichlorophenyl)-2-(4-fluoro-3-nitroanilino)acetamide
CID 9099793
N-(4-acetylphenyl)-2-(4-fluoro-3-nitroanilino)acetamide
CID 2656438
2-(4-fluoro-3-nitroanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 9099829
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]acetamide
CID 60593002
2-(3-cyano-4-fluoroanilino)-N-(2-fluorophenyl)acetamide
CID 62317346
2-(4-fluoro-3-nitroanilino)-N-(4-phenylmethoxyphenyl)acetamide
CID 9099796
2-(4-fluoro-3-nitroanilino)-N-propylacetamide
CID 32897607
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794794
[2-(4-chloroanilino)-2-oxoethyl]-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylazanium
CID 9166623

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-(4-fluoro-3-nitroanilino)acetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-(4-fluoro-3-nitroanilino)acetamide (CID 26507948) is N-[2-(cyanomethylsulfanyl)phenyl]-2-(4-fluoro-3-nitroanilino)acetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-(4-fluoro-3-nitroanilino)acetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-(4-fluoro-3-nitroanilino)acetamide is N#CCSc1ccccc1NC(=O)CNc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-(4-fluoro-3-nitroanilino)acetamide?
The InChIKey is OCAMPLPRJZIFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O3S/c17-12-6-5-11(9-14(12)21(23)24)19-10-16(22)20-13-3-1-2-4-15(13)25-8-7-18/h1-6,9,19H,8,10H2,(H,20,22).
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-(4-fluoro-3-nitroanilino)acetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-(4-fluoro-3-nitroanilino)acetamide has a molecular weight of 360.37 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-(4-fluoro-3-nitroanilino)acetamide is sourced from PubChem (CID 26507948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).