[4-[difluoro-[4-(4-methoxy-4-oxo-2-phenylbutyl)sulfonylphenyl]methyl]phenyl]-methoxy-oxoazanium

C25H24F2NO6S+ — CID 162579297

IUPAC[4-[difluoro-[4-(4-methoxy-4-oxo-2-phenylbutyl)sulfonylphenyl]methyl]phenyl]-methoxy-oxoazanium
SMILESCOC(=O)CC(CS(=O)(=O)c1ccc(C(F)(F)c2ccc([N+](=O)OC)cc2)cc1)c1ccccc1
InChIInChI=1S/C25H24F2NO6S/c1-33-24(29)16-19(18-6-4-3-5-7-18)17-35(31,32)23-14-10-21(11-15-23)25(26,27)20-8-12-22(13-9-20)28(30)34-2/h3-15,19H,16-17H2,1-2H3/q+1
InChIKeyBODYXNVNPGCRQB-UHFFFAOYSA-N
MW504.53 g/mol
LogP4.92
Rot. Bonds10

About [4-[difluoro-[4-(4-methoxy-4-oxo-2-phenylbutyl)sulfonylphenyl]methyl]phenyl]-methoxy-oxoazanium

[4-[difluoro-[4-(4-methoxy-4-oxo-2-phenylbutyl)sulfonylphenyl]methyl]phenyl]-methoxy-oxoazanium (PubChem CID 162579297) has the molecular formula C25H24F2NO6S+ and a molecular weight of 504.53 g/mol. Its IUPAC name is [4-[difluoro-[4-(4-methoxy-4-oxo-2-phenylbutyl)sulfonylphenyl]methyl]phenyl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[4-[difluoro-[4-(4-methoxy-4-oxo-2-phenylbutyl)sulfonylphenyl]methyl]phenyl]-methoxy-oxoazanium
PubChem CID162579297
Molecular FormulaC25H24F2NO6S+
Molecular Weight504.53 g/mol
Exact Mass504.13
IUPAC Name[4-[difluoro-[4-(4-methoxy-4-oxo-2-phenylbutyl)sulfonylphenyl]methyl]phenyl]-methoxy-oxoazanium
SMILESCOC(=O)CC(CS(=O)(=O)c1ccc(C(F)(F)c2ccc([N+](=O)OC)cc2)cc1)c1ccccc1
InChIInChI=1S/C25H24F2NO6S/c1-33-24(29)16-19(18-6-4-3-5-7-18)17-35(31,32)23-14-10-21(11-15-23)25(26,27)20-8-12-22(13-9-20)28(30)34-2/h3-15,19H,16-17H2,1-2H3/q+1
InChIKeyBODYXNVNPGCRQB-UHFFFAOYSA-N
XLogP4.92
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[difluoro-[4-(4-methoxy-4-oxo-2-phenylbutyl)sulfonylphenyl]methyl]phenyl]-methoxy-oxoazanium?
The IUPAC name of [4-[difluoro-[4-(4-methoxy-4-oxo-2-phenylbutyl)sulfonylphenyl]methyl]phenyl]-methoxy-oxoazanium (CID 162579297) is [4-[difluoro-[4-(4-methoxy-4-oxo-2-phenylbutyl)sulfonylphenyl]methyl]phenyl]-methoxy-oxoazanium.
What is the SMILES notation for [4-[difluoro-[4-(4-methoxy-4-oxo-2-phenylbutyl)sulfonylphenyl]methyl]phenyl]-methoxy-oxoazanium?
The canonical SMILES for [4-[difluoro-[4-(4-methoxy-4-oxo-2-phenylbutyl)sulfonylphenyl]methyl]phenyl]-methoxy-oxoazanium is COC(=O)CC(CS(=O)(=O)c1ccc(C(F)(F)c2ccc([N+](=O)OC)cc2)cc1)c1ccccc1.
What is the InChIKey of [4-[difluoro-[4-(4-methoxy-4-oxo-2-phenylbutyl)sulfonylphenyl]methyl]phenyl]-methoxy-oxoazanium?
The InChIKey is BODYXNVNPGCRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2NO6S/c1-33-24(29)16-19(18-6-4-3-5-7-18)17-35(31,32)23-14-10-21(11-15-23)25(26,27)20-8-12-22(13-9-20)28(30)34-2/h3-15,19H,16-17H2,1-2H3/q+1.
What are the key properties of [4-[difluoro-[4-(4-methoxy-4-oxo-2-phenylbutyl)sulfonylphenyl]methyl]phenyl]-methoxy-oxoazanium?
[4-[difluoro-[4-(4-methoxy-4-oxo-2-phenylbutyl)sulfonylphenyl]methyl]phenyl]-methoxy-oxoazanium has a molecular weight of 504.53 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[difluoro-[4-(4-methoxy-4-oxo-2-phenylbutyl)sulfonylphenyl]methyl]phenyl]-methoxy-oxoazanium is sourced from PubChem (CID 162579297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).