4-(2-phenylsulfanylethoxy)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide

C28H25NO2S2 — CID 92672303

IUPAC4-(2-phenylsulfanylethoxy)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(OCCSc2ccccc2)cc1
InChIInChI=1S/C28H25NO2S2/c30-28(29-24-15-11-22(12-16-24)21-33-27-9-5-2-6-10-27)23-13-17-25(18-14-23)31-19-20-32-26-7-3-1-4-8-26/h1-18H,19-21H2,(H,29,30)
InChIKeyIHVOSJNGFYELDS-UHFFFAOYSA-N
MW471.65 g/mol
LogP7.40
Rot. Bonds10

About 4-(2-phenylsulfanylethoxy)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide

4-(2-phenylsulfanylethoxy)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide (PubChem CID 92672303) has the molecular formula C28H25NO2S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 4-(2-phenylsulfanylethoxy)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(2-phenylsulfanylethoxy)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
PubChem CID92672303
Molecular FormulaC28H25NO2S2
Molecular Weight471.65 g/mol
Exact Mass471.13
IUPAC Name4-(2-phenylsulfanylethoxy)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(OCCSc2ccccc2)cc1
InChIInChI=1S/C28H25NO2S2/c30-28(29-24-15-11-22(12-16-24)21-33-27-9-5-2-6-10-27)23-13-17-25(18-14-23)31-19-20-32-26-7-3-1-4-8-26/h1-18H,19-21H2,(H,29,30)
InChIKeyIHVOSJNGFYELDS-UHFFFAOYSA-N
XLogP7.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylsulfanylethoxy)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide?
The IUPAC name of 4-(2-phenylsulfanylethoxy)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide (CID 92672303) is 4-(2-phenylsulfanylethoxy)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide.
What is the SMILES notation for 4-(2-phenylsulfanylethoxy)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide?
The canonical SMILES for 4-(2-phenylsulfanylethoxy)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide is O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(OCCSc2ccccc2)cc1.
What is the InChIKey of 4-(2-phenylsulfanylethoxy)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide?
The InChIKey is IHVOSJNGFYELDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO2S2/c30-28(29-24-15-11-22(12-16-24)21-33-27-9-5-2-6-10-27)23-13-17-25(18-14-23)31-19-20-32-26-7-3-1-4-8-26/h1-18H,19-21H2,(H,29,30).
What are the key properties of 4-(2-phenylsulfanylethoxy)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide?
4-(2-phenylsulfanylethoxy)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide has a molecular weight of 471.65 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylsulfanylethoxy)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide is sourced from PubChem (CID 92672303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).