N-(1-adamantylmethyl)-2,2-difluoro-2-oxidoperoxysulfanyl-N-phenylacetamide

C19H22F2NO4S- — CID 59349889

IUPACN-(1-adamantylmethyl)-2,2-difluoro-2-oxidoperoxysulfanyl-N-phenylacetamide
SMILESO=C(N(CC12CC3CC(CC(C3)C1)C2)c1ccccc1)C(F)(F)SOO[O-]
InChIInChI=1S/C19H23F2NO4S/c20-19(21,27-26-25-24)17(23)22(16-4-2-1-3-5-16)12-18-9-13-6-14(10-18)8-15(7-13)11-18/h1-5,13-15,24H,6-12H2/p-1
InChIKeyBKGZDQIPODRNDE-UHFFFAOYSA-M
MW398.45 g/mol
LogP3.70
Rot. Bonds7

About N-(1-adamantylmethyl)-2,2-difluoro-2-oxidoperoxysulfanyl-N-phenylacetamide

N-(1-adamantylmethyl)-2,2-difluoro-2-oxidoperoxysulfanyl-N-phenylacetamide (PubChem CID 59349889) has the molecular formula C19H22F2NO4S- and a molecular weight of 398.45 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2,2-difluoro-2-oxidoperoxysulfanyl-N-phenylacetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2,2-difluoro-2-oxidoperoxysulfanyl-N-phenylacetamide
PubChem CID59349889
Molecular FormulaC19H22F2NO4S-
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC NameN-(1-adamantylmethyl)-2,2-difluoro-2-oxidoperoxysulfanyl-N-phenylacetamide
SMILESO=C(N(CC12CC3CC(CC(C3)C1)C2)c1ccccc1)C(F)(F)SOO[O-]
InChIInChI=1S/C19H23F2NO4S/c20-19(21,27-26-25-24)17(23)22(16-4-2-1-3-5-16)12-18-9-13-6-14(10-18)8-15(7-13)11-18/h1-5,13-15,24H,6-12H2/p-1
InChIKeyBKGZDQIPODRNDE-UHFFFAOYSA-M
XLogP3.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-(1-adamantylmethyl)-2,2-difluoro-2-oxidoperoxysulfanyl-N-phenylacetamide?
The IUPAC name of N-(1-adamantylmethyl)-2,2-difluoro-2-oxidoperoxysulfanyl-N-phenylacetamide (CID 59349889) is N-(1-adamantylmethyl)-2,2-difluoro-2-oxidoperoxysulfanyl-N-phenylacetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2,2-difluoro-2-oxidoperoxysulfanyl-N-phenylacetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2,2-difluoro-2-oxidoperoxysulfanyl-N-phenylacetamide is O=C(N(CC12CC3CC(CC(C3)C1)C2)c1ccccc1)C(F)(F)SOO[O-].
What is the InChIKey of N-(1-adamantylmethyl)-2,2-difluoro-2-oxidoperoxysulfanyl-N-phenylacetamide?
The InChIKey is BKGZDQIPODRNDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23F2NO4S/c20-19(21,27-26-25-24)17(23)22(16-4-2-1-3-5-16)12-18-9-13-6-14(10-18)8-15(7-13)11-18/h1-5,13-15,24H,6-12H2/p-1.
What are the key properties of N-(1-adamantylmethyl)-2,2-difluoro-2-oxidoperoxysulfanyl-N-phenylacetamide?
N-(1-adamantylmethyl)-2,2-difluoro-2-oxidoperoxysulfanyl-N-phenylacetamide has a molecular weight of 398.45 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2,2-difluoro-2-oxidoperoxysulfanyl-N-phenylacetamide is sourced from PubChem (CID 59349889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).