2-fluoro-N-[4-[1-phenylethylcarbamoyl(sulfanyl)amino]phenyl]benzamide

C22H20FN3O2S — CID 57214730

IUPAC2-fluoro-N-[4-[1-phenylethylcarbamoyl(sulfanyl)amino]phenyl]benzamide
SMILESCC(NC(=O)N(S)c1ccc(NC(=O)c2ccccc2F)cc1)c1ccccc1
InChIInChI=1S/C22H20FN3O2S/c1-15(16-7-3-2-4-8-16)24-22(28)26(29)18-13-11-17(12-14-18)25-21(27)19-9-5-6-10-20(19)23/h2-15,29H,1H3,(H,24,28)(H,25,27)
InChIKeyITIIWHHFKHJUTI-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.20
Rot. Bonds5

About 2-fluoro-N-[4-[1-phenylethylcarbamoyl(sulfanyl)amino]phenyl]benzamide

2-fluoro-N-[4-[1-phenylethylcarbamoyl(sulfanyl)amino]phenyl]benzamide (PubChem CID 57214730) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-fluoro-N-[4-[1-phenylethylcarbamoyl(sulfanyl)amino]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[1-phenylethylcarbamoyl(sulfanyl)amino]phenyl]benzamide
PubChem CID57214730
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name2-fluoro-N-[4-[1-phenylethylcarbamoyl(sulfanyl)amino]phenyl]benzamide
SMILESCC(NC(=O)N(S)c1ccc(NC(=O)c2ccccc2F)cc1)c1ccccc1
InChIInChI=1S/C22H20FN3O2S/c1-15(16-7-3-2-4-8-16)24-22(28)26(29)18-13-11-17(12-14-18)25-21(27)19-9-5-6-10-20(19)23/h2-15,29H,1H3,(H,24,28)(H,25,27)
InChIKeyITIIWHHFKHJUTI-UHFFFAOYSA-N
XLogP5.20
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide
CID 57213198
2-fluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]carbamoyl-sulfanylamino]phenyl]benzamide
CID 57121993
2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 689982
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-[(2-phenyl-2-piperidin-1-ylsulfonylethyl)carbamoyl-sulfanylamino]phenyl]benzamide
CID 57099050
2-fluoro-N-[4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]phenyl]benzamide
CID 57252414
N-[4-(diethylamino)phenyl]-2-fluorobenzamide
CID 842943
2-fluoro-N-[5-(1-phenylethylamino)-2-pyridinyl]benzamide
CID 113026793
N-[2-butoxy-4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide
CID 57295885
N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
CID 5272227
2-hydroxy-N-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]benzamide
CID 42578583

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[1-phenylethylcarbamoyl(sulfanyl)amino]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[1-phenylethylcarbamoyl(sulfanyl)amino]phenyl]benzamide (CID 57214730) is 2-fluoro-N-[4-[1-phenylethylcarbamoyl(sulfanyl)amino]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[1-phenylethylcarbamoyl(sulfanyl)amino]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[1-phenylethylcarbamoyl(sulfanyl)amino]phenyl]benzamide is CC(NC(=O)N(S)c1ccc(NC(=O)c2ccccc2F)cc1)c1ccccc1.
What is the InChIKey of 2-fluoro-N-[4-[1-phenylethylcarbamoyl(sulfanyl)amino]phenyl]benzamide?
The InChIKey is ITIIWHHFKHJUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-15(16-7-3-2-4-8-16)24-22(28)26(29)18-13-11-17(12-14-18)25-21(27)19-9-5-6-10-20(19)23/h2-15,29H,1H3,(H,24,28)(H,25,27).
What are the key properties of 2-fluoro-N-[4-[1-phenylethylcarbamoyl(sulfanyl)amino]phenyl]benzamide?
2-fluoro-N-[4-[1-phenylethylcarbamoyl(sulfanyl)amino]phenyl]benzamide has a molecular weight of 409.49 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[1-phenylethylcarbamoyl(sulfanyl)amino]phenyl]benzamide is sourced from PubChem (CID 57214730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).