2-[2-[6-[3-(benzenesulfonyl)-2,4-difluorophenyl]-2-pyridinyl]propan-2-yl]-6-(2,4-difluoro-3-phenylperoxysulfanylphenyl)pyridine

C37H26F4N2O4S2 — CID 59357067

IUPAC2-[2-[6-[3-(benzenesulfonyl)-2,4-difluorophenyl]-2-pyridinyl]propan-2-yl]-6-(2,4-difluoro-3-phenylperoxysulfanylphenyl)pyridine
SMILESCC(C)(c1cccc(-c2ccc(F)c(SOOc3ccccc3)c2F)n1)c1cccc(-c2ccc(F)c(S(=O)(=O)c3ccccc3)c2F)n1
InChIInChI=1S/C37H26F4N2O4S2/c1-37(2,31-17-9-15-29(42-31)25-19-21-27(38)35(33(25)40)48-47-46-23-11-5-3-6-12-23)32-18-10-16-30(43-32)26-20-22-28(39)36(34(26)41)49(44,45)24-13-7-4-8-14-24/h3-22H,1-2H3
InChIKeyVXJGVVSDEVXROJ-UHFFFAOYSA-N
MW702.75 g/mol
LogP9.54
Rot. Bonds10

About 2-[2-[6-[3-(benzenesulfonyl)-2,4-difluorophenyl]-2-pyridinyl]propan-2-yl]-6-(2,4-difluoro-3-phenylperoxysulfanylphenyl)pyridine

2-[2-[6-[3-(benzenesulfonyl)-2,4-difluorophenyl]-2-pyridinyl]propan-2-yl]-6-(2,4-difluoro-3-phenylperoxysulfanylphenyl)pyridine (PubChem CID 59357067) has the molecular formula C37H26F4N2O4S2 and a molecular weight of 702.75 g/mol. Its IUPAC name is 2-[2-[6-[3-(benzenesulfonyl)-2,4-difluorophenyl]-2-pyridinyl]propan-2-yl]-6-(2,4-difluoro-3-phenylperoxysulfanylphenyl)pyridine.

Molecular Properties

Compound Name2-[2-[6-[3-(benzenesulfonyl)-2,4-difluorophenyl]-2-pyridinyl]propan-2-yl]-6-(2,4-difluoro-3-phenylperoxysulfanylphenyl)pyridine
PubChem CID59357067
Molecular FormulaC37H26F4N2O4S2
Molecular Weight702.75 g/mol
Exact Mass702.13
IUPAC Name2-[2-[6-[3-(benzenesulfonyl)-2,4-difluorophenyl]-2-pyridinyl]propan-2-yl]-6-(2,4-difluoro-3-phenylperoxysulfanylphenyl)pyridine
SMILESCC(C)(c1cccc(-c2ccc(F)c(SOOc3ccccc3)c2F)n1)c1cccc(-c2ccc(F)c(S(=O)(=O)c3ccccc3)c2F)n1
InChIInChI=1S/C37H26F4N2O4S2/c1-37(2,31-17-9-15-29(42-31)25-19-21-27(38)35(33(25)40)48-47-46-23-11-5-3-6-12-23)32-18-10-16-30(43-32)26-20-22-28(39)36(34(26)41)49(44,45)24-13-7-4-8-14-24/h3-22H,1-2H3
InChIKeyVXJGVVSDEVXROJ-UHFFFAOYSA-N
XLogP9.54
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.75
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[3-(benzenesulfonyl)-2,4-difluorophenyl]-2-pyridinyl]propan-2-yl]-6-(2,4-difluoro-3-phenylperoxysulfanylphenyl)pyridine?
The IUPAC name of 2-[2-[6-[3-(benzenesulfonyl)-2,4-difluorophenyl]-2-pyridinyl]propan-2-yl]-6-(2,4-difluoro-3-phenylperoxysulfanylphenyl)pyridine (CID 59357067) is 2-[2-[6-[3-(benzenesulfonyl)-2,4-difluorophenyl]-2-pyridinyl]propan-2-yl]-6-(2,4-difluoro-3-phenylperoxysulfanylphenyl)pyridine.
What is the SMILES notation for 2-[2-[6-[3-(benzenesulfonyl)-2,4-difluorophenyl]-2-pyridinyl]propan-2-yl]-6-(2,4-difluoro-3-phenylperoxysulfanylphenyl)pyridine?
The canonical SMILES for 2-[2-[6-[3-(benzenesulfonyl)-2,4-difluorophenyl]-2-pyridinyl]propan-2-yl]-6-(2,4-difluoro-3-phenylperoxysulfanylphenyl)pyridine is CC(C)(c1cccc(-c2ccc(F)c(SOOc3ccccc3)c2F)n1)c1cccc(-c2ccc(F)c(S(=O)(=O)c3ccccc3)c2F)n1.
What is the InChIKey of 2-[2-[6-[3-(benzenesulfonyl)-2,4-difluorophenyl]-2-pyridinyl]propan-2-yl]-6-(2,4-difluoro-3-phenylperoxysulfanylphenyl)pyridine?
The InChIKey is VXJGVVSDEVXROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26F4N2O4S2/c1-37(2,31-17-9-15-29(42-31)25-19-21-27(38)35(33(25)40)48-47-46-23-11-5-3-6-12-23)32-18-10-16-30(43-32)26-20-22-28(39)36(34(26)41)49(44,45)24-13-7-4-8-14-24/h3-22H,1-2H3.
What are the key properties of 2-[2-[6-[3-(benzenesulfonyl)-2,4-difluorophenyl]-2-pyridinyl]propan-2-yl]-6-(2,4-difluoro-3-phenylperoxysulfanylphenyl)pyridine?
2-[2-[6-[3-(benzenesulfonyl)-2,4-difluorophenyl]-2-pyridinyl]propan-2-yl]-6-(2,4-difluoro-3-phenylperoxysulfanylphenyl)pyridine has a molecular weight of 702.75 g/mol, XLogP of 9.54, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[3-(benzenesulfonyl)-2,4-difluorophenyl]-2-pyridinyl]propan-2-yl]-6-(2,4-difluoro-3-phenylperoxysulfanylphenyl)pyridine is sourced from PubChem (CID 59357067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).