N-[4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide

C23H19FN4O2S — CID 57213198

IUPACN-[4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide
SMILESCC(NC(=O)N(S)c1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C23H19FN4O2S/c1-15(17-8-6-16(14-25)7-9-17)26-23(30)28(31)19-12-10-18(11-13-19)27-22(29)20-4-2-3-5-21(20)24/h2-13,15,31H,1H3,(H,26,30)(H,27,29)
InChIKeyLRCYQYKBYDNZHE-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.07
Rot. Bonds5

About N-[4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide

N-[4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide (PubChem CID 57213198) has the molecular formula C23H19FN4O2S and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide
PubChem CID57213198
Molecular FormulaC23H19FN4O2S
Molecular Weight434.50 g/mol
Exact Mass434.12
IUPAC NameN-[4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide
SMILESCC(NC(=O)N(S)c1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C23H19FN4O2S/c1-15(17-8-6-16(14-25)7-9-17)26-23(30)28(31)19-12-10-18(11-13-19)27-22(29)20-4-2-3-5-21(20)24/h2-13,15,31H,1H3,(H,26,30)(H,27,29)
InChIKeyLRCYQYKBYDNZHE-UHFFFAOYSA-N
XLogP5.07
TPSA85.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-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

2-fluoro-N-[4-[1-phenylethylcarbamoyl(sulfanyl)amino]phenyl]benzamide
CID 57214730
N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
CID 5272227
N-[2-butoxy-4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide
CID 57295885
2-fluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]carbamoyl-sulfanylamino]phenyl]benzamide
CID 57121993
N-[4-(4-cyanoanilino)phenyl]-2-fluorobenzamide
CID 112990032
N-[(1R)-1-[4-(carbamoylamino)phenyl]ethyl]-2-fluorobenzamide
CID 94062816
2-fluoro-N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]benzamide
CID 55916551
2-fluoro-N-[4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]phenyl]benzamide
CID 57252414
4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 7393089
N-[4-(diethylamino)phenyl]-2-fluorobenzamide
CID 842943
2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 689982
N-(4-cyanophenyl)-3-fluoro-2-hydrazinylbenzamide
CID 62660804

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide (CID 57213198) is N-[4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide is CC(NC(=O)N(S)c1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(C#N)cc1.
What is the InChIKey of N-[4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide?
The InChIKey is LRCYQYKBYDNZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2S/c1-15(17-8-6-16(14-25)7-9-17)26-23(30)28(31)19-12-10-18(11-13-19)27-22(29)20-4-2-3-5-21(20)24/h2-13,15,31H,1H3,(H,26,30)(H,27,29).
What are the key properties of N-[4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide?
N-[4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide has a molecular weight of 434.50 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 57213198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).