N-[3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]phenyl]-3-fluorobenzamide

C18H16FN3O2S — CID 47063751

IUPACN-[3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]phenyl]-3-fluorobenzamide
SMILESN#CCSCC(=O)NCc1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C18H16FN3O2S/c19-15-5-2-4-14(10-15)18(24)22-16-6-1-3-13(9-16)11-21-17(23)12-25-8-7-20/h1-6,9-10H,8,11-12H2,(H,21,23)(H,22,24)
InChIKeyPFUDVUOEHRFYFV-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.95
Rot. Bonds7

About N-[3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]phenyl]-3-fluorobenzamide

N-[3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]phenyl]-3-fluorobenzamide (PubChem CID 47063751) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]phenyl]-3-fluorobenzamide
PubChem CID47063751
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC NameN-[3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]phenyl]-3-fluorobenzamide
SMILESN#CCSCC(=O)NCc1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C18H16FN3O2S/c19-15-5-2-4-14(10-15)18(24)22-16-6-1-3-13(9-16)11-21-17(23)12-25-8-7-20/h1-6,9-10H,8,11-12H2,(H,21,23)(H,22,24)
InChIKeyPFUDVUOEHRFYFV-UHFFFAOYSA-N
XLogP2.95
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]phenyl]-3-fluorobenzamide 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

3-fluoro-N-[3-[[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]methyl]phenyl]benzamide
CID 55947223
3-fluoro-N-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]benzamide
CID 55894310
3-fluoro-N-[3-[(3-pyridin-3-ylpropanoylamino)methyl]phenyl]benzamide
CID 47063746
3-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethoxy]benzamide
CID 55947735
3-fluoro-N-[3-[(2,3,3,3-tetrafluoropropanoylamino)methyl]phenyl]benzamide
CID 119039957
3-fluoro-N-[3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]benzamide
CID 99834490
3-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide
CID 108923896
3-fluoro-N-[3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]phenyl]benzamide
CID 55893293
N-[3-(bromomethyl)phenyl]-3-fluorobenzamide
CID 114307159
3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide
CID 55894437
N-[3-[(cyclopropylamino)methyl]phenyl]-3-fluorobenzamide
CID 106910873
1-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethyl]indole-3-carboxamide
CID 154858606

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]phenyl]-3-fluorobenzamide?
The IUPAC name of N-[3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]phenyl]-3-fluorobenzamide (CID 47063751) is N-[3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]phenyl]-3-fluorobenzamide is N#CCSCC(=O)NCc1cccc(NC(=O)c2cccc(F)c2)c1.
What is the InChIKey of N-[3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]phenyl]-3-fluorobenzamide?
The InChIKey is PFUDVUOEHRFYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c19-15-5-2-4-14(10-15)18(24)22-16-6-1-3-13(9-16)11-21-17(23)12-25-8-7-20/h1-6,9-10H,8,11-12H2,(H,21,23)(H,22,24).
What are the key properties of N-[3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]phenyl]-3-fluorobenzamide?
N-[3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]phenyl]-3-fluorobenzamide has a molecular weight of 357.41 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 47063751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).