3-fluoro-N-[2-[[2-[(3-fluorobenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide

C26H18F2N2O2S2 — CID 126273948

IUPAC3-fluoro-N-[2-[[2-[(3-fluorobenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide
SMILESO=C(Nc1ccccc1SSc1ccccc1NC(=O)c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C26H18F2N2O2S2/c27-19-9-5-7-17(15-19)25(31)29-21-11-1-3-13-23(21)33-34-24-14-4-2-12-22(24)30-26(32)18-8-6-10-20(28)16-18/h1-16H,(H,29,31)(H,30,32)
InChIKeyXPLFCLOGYBABBD-UHFFFAOYSA-N
MW492.57 g/mol
LogP7.27
Rot. Bonds7

About 3-fluoro-N-[2-[[2-[(3-fluorobenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide

3-fluoro-N-[2-[[2-[(3-fluorobenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide (PubChem CID 126273948) has the molecular formula C26H18F2N2O2S2 and a molecular weight of 492.57 g/mol. Its IUPAC name is 3-fluoro-N-[2-[[2-[(3-fluorobenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[[2-[(3-fluorobenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide
PubChem CID126273948
Molecular FormulaC26H18F2N2O2S2
Molecular Weight492.57 g/mol
Exact Mass492.08
IUPAC Name3-fluoro-N-[2-[[2-[(3-fluorobenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide
SMILESO=C(Nc1ccccc1SSc1ccccc1NC(=O)c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C26H18F2N2O2S2/c27-19-9-5-7-17(15-19)25(31)29-21-11-1-3-13-23(21)33-34-24-14-4-2-12-22(24)30-26(32)18-8-6-10-20(28)16-18/h1-16H,(H,29,31)(H,30,32)
InChIKeyXPLFCLOGYBABBD-UHFFFAOYSA-N
XLogP7.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]phenyl]benzamide
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N-[(2R)-butan-2-yl]-2-[(3-fluorobenzoyl)amino]benzamide
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2-[(3-fluorobenzoyl)amino]-N-propylbenzamide
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3-N-(2,6-difluorophenyl)-1-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109057449

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[[2-[(3-fluorobenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-[[2-[(3-fluorobenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide (CID 126273948) is 3-fluoro-N-[2-[[2-[(3-fluorobenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-[[2-[(3-fluorobenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-[[2-[(3-fluorobenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide is O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[2-[[2-[(3-fluorobenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide?
The InChIKey is XPLFCLOGYBABBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N2O2S2/c27-19-9-5-7-17(15-19)25(31)29-21-11-1-3-13-23(21)33-34-24-14-4-2-12-22(24)30-26(32)18-8-6-10-20(28)16-18/h1-16H,(H,29,31)(H,30,32).
What are the key properties of 3-fluoro-N-[2-[[2-[(3-fluorobenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide?
3-fluoro-N-[2-[[2-[(3-fluorobenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide has a molecular weight of 492.57 g/mol, XLogP of 7.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[[2-[(3-fluorobenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide is sourced from PubChem (CID 126273948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).