3-fluoro-N-[3-[3-[(4-fluorobenzoyl)amino]phenyl]sulfonylphenyl]benzamide

C26H18F2N2O4S — CID 4122415

IUPAC3-fluoro-N-[3-[3-[(4-fluorobenzoyl)amino]phenyl]sulfonylphenyl]benzamide
SMILESO=C(Nc1cccc(S(=O)(=O)c2cccc(NC(=O)c3cccc(F)c3)c2)c1)c1ccc(F)cc1
InChIInChI=1S/C26H18F2N2O4S/c27-19-12-10-17(11-13-19)25(31)29-21-6-2-8-23(15-21)35(33,34)24-9-3-7-22(16-24)30-26(32)18-4-1-5-20(28)14-18/h1-16H,(H,29,31)(H,30,32)
InChIKeyUNYWKFYICRVJCP-UHFFFAOYSA-N
MW492.50 g/mol
LogP5.30
Rot. Bonds6

About 3-fluoro-N-[3-[3-[(4-fluorobenzoyl)amino]phenyl]sulfonylphenyl]benzamide

3-fluoro-N-[3-[3-[(4-fluorobenzoyl)amino]phenyl]sulfonylphenyl]benzamide (PubChem CID 4122415) has the molecular formula C26H18F2N2O4S and a molecular weight of 492.50 g/mol. Its IUPAC name is 3-fluoro-N-[3-[3-[(4-fluorobenzoyl)amino]phenyl]sulfonylphenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[3-[(4-fluorobenzoyl)amino]phenyl]sulfonylphenyl]benzamide
PubChem CID4122415
Molecular FormulaC26H18F2N2O4S
Molecular Weight492.50 g/mol
Exact Mass492.10
IUPAC Name3-fluoro-N-[3-[3-[(4-fluorobenzoyl)amino]phenyl]sulfonylphenyl]benzamide
SMILESO=C(Nc1cccc(S(=O)(=O)c2cccc(NC(=O)c3cccc(F)c3)c2)c1)c1ccc(F)cc1
InChIInChI=1S/C26H18F2N2O4S/c27-19-12-10-17(11-13-19)25(31)29-21-6-2-8-23(15-21)35(33,34)24-9-3-7-22(16-24)30-26(32)18-4-1-5-20(28)14-18/h1-16H,(H,29,31)(H,30,32)
InChIKeyUNYWKFYICRVJCP-UHFFFAOYSA-N
XLogP5.30
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[3-[(4-fluorobenzoyl)amino]phenyl]sulfonylphenyl]benzamide?
The IUPAC name of 3-fluoro-N-[3-[3-[(4-fluorobenzoyl)amino]phenyl]sulfonylphenyl]benzamide (CID 4122415) is 3-fluoro-N-[3-[3-[(4-fluorobenzoyl)amino]phenyl]sulfonylphenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[3-[3-[(4-fluorobenzoyl)amino]phenyl]sulfonylphenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[3-[3-[(4-fluorobenzoyl)amino]phenyl]sulfonylphenyl]benzamide is O=C(Nc1cccc(S(=O)(=O)c2cccc(NC(=O)c3cccc(F)c3)c2)c1)c1ccc(F)cc1.
What is the InChIKey of 3-fluoro-N-[3-[3-[(4-fluorobenzoyl)amino]phenyl]sulfonylphenyl]benzamide?
The InChIKey is UNYWKFYICRVJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N2O4S/c27-19-12-10-17(11-13-19)25(31)29-21-6-2-8-23(15-21)35(33,34)24-9-3-7-22(16-24)30-26(32)18-4-1-5-20(28)14-18/h1-16H,(H,29,31)(H,30,32).
What are the key properties of 3-fluoro-N-[3-[3-[(4-fluorobenzoyl)amino]phenyl]sulfonylphenyl]benzamide?
3-fluoro-N-[3-[3-[(4-fluorobenzoyl)amino]phenyl]sulfonylphenyl]benzamide has a molecular weight of 492.50 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[3-[(4-fluorobenzoyl)amino]phenyl]sulfonylphenyl]benzamide is sourced from PubChem (CID 4122415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).