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

C38H26F2N2O6S — CID 3108226

IUPAC3-fluoro-N-[3-[4-[4-[3-[(3-fluorobenzoyl)amino]phenoxy]phenyl]sulfonylphenoxy]phenyl]benzamide
SMILESO=C(Nc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(NC(=O)c5cccc(F)c5)c4)cc3)cc2)c1)c1cccc(F)c1
InChIInChI=1S/C38H26F2N2O6S/c39-27-7-1-5-25(21-27)37(43)41-29-9-3-11-33(23-29)47-31-13-17-35(18-14-31)49(45,46)36-19-15-32(16-20-36)48-34-12-4-10-30(24-34)42-38(44)26-6-2-8-28(40)22-26/h1-24H,(H,41,43)(H,42,44)
InChIKeyKDKPBSFLPCOTBC-UHFFFAOYSA-N
MW676.70 g/mol
LogP8.89
Rot. Bonds10

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

3-fluoro-N-[3-[4-[4-[3-[(3-fluorobenzoyl)amino]phenoxy]phenyl]sulfonylphenoxy]phenyl]benzamide (PubChem CID 3108226) has the molecular formula C38H26F2N2O6S and a molecular weight of 676.70 g/mol. Its IUPAC name is 3-fluoro-N-[3-[4-[4-[3-[(3-fluorobenzoyl)amino]phenoxy]phenyl]sulfonylphenoxy]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[4-[4-[3-[(3-fluorobenzoyl)amino]phenoxy]phenyl]sulfonylphenoxy]phenyl]benzamide
PubChem CID3108226
Molecular FormulaC38H26F2N2O6S
Molecular Weight676.70 g/mol
Exact Mass676.15
IUPAC Name3-fluoro-N-[3-[4-[4-[3-[(3-fluorobenzoyl)amino]phenoxy]phenyl]sulfonylphenoxy]phenyl]benzamide
SMILESO=C(Nc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(NC(=O)c5cccc(F)c5)c4)cc3)cc2)c1)c1cccc(F)c1
InChIInChI=1S/C38H26F2N2O6S/c39-27-7-1-5-25(21-27)37(43)41-29-9-3-11-33(23-29)47-31-13-17-35(18-14-31)49(45,46)36-19-15-32(16-20-36)48-34-12-4-10-30(24-34)42-38(44)26-6-2-8-28(40)22-26/h1-24H,(H,41,43)(H,42,44)
InChIKeyKDKPBSFLPCOTBC-UHFFFAOYSA-N
XLogP8.89
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.70
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[4-[4-[3-[(3-fluorobenzoyl)amino]phenoxy]phenyl]sulfonylphenoxy]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[3-[4-[4-[3-[(3-fluorobenzoyl)amino]phenoxy]phenyl]sulfonylphenoxy]phenyl]benzamide (CID 3108226) is 3-fluoro-N-[3-[4-[4-[3-[(3-fluorobenzoyl)amino]phenoxy]phenyl]sulfonylphenoxy]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[3-[4-[4-[3-[(3-fluorobenzoyl)amino]phenoxy]phenyl]sulfonylphenoxy]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[3-[4-[4-[3-[(3-fluorobenzoyl)amino]phenoxy]phenyl]sulfonylphenoxy]phenyl]benzamide is O=C(Nc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(NC(=O)c5cccc(F)c5)c4)cc3)cc2)c1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[3-[4-[4-[3-[(3-fluorobenzoyl)amino]phenoxy]phenyl]sulfonylphenoxy]phenyl]benzamide?
The InChIKey is KDKPBSFLPCOTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26F2N2O6S/c39-27-7-1-5-25(21-27)37(43)41-29-9-3-11-33(23-29)47-31-13-17-35(18-14-31)49(45,46)36-19-15-32(16-20-36)48-34-12-4-10-30(24-34)42-38(44)26-6-2-8-28(40)22-26/h1-24H,(H,41,43)(H,42,44).
What are the key properties of 3-fluoro-N-[3-[4-[4-[3-[(3-fluorobenzoyl)amino]phenoxy]phenyl]sulfonylphenoxy]phenyl]benzamide?
3-fluoro-N-[3-[4-[4-[3-[(3-fluorobenzoyl)amino]phenoxy]phenyl]sulfonylphenoxy]phenyl]benzamide has a molecular weight of 676.70 g/mol, XLogP of 8.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[4-[4-[3-[(3-fluorobenzoyl)amino]phenoxy]phenyl]sulfonylphenoxy]phenyl]benzamide is sourced from PubChem (CID 3108226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).