[[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-oxopyrrolidin-3-yl]-hydroxysulfonothioylamino] hypoiodite

C15H17FIN3O5S2 — CID 142892103

IUPAC[[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-oxopyrrolidin-3-yl]-hydroxysulfonothioylamino] hypoiodite
SMILESO=C1CCCCN1c1ccc(N2CCC(N(OI)S(=O)(O)=S)C2=O)c(F)c1
InChIInChI=1S/C15H17FIN3O5S2/c16-11-9-10(18-7-2-1-3-14(18)21)4-5-12(11)19-8-6-13(15(19)22)20(25-17)27(23,24)26/h4-5,9,13H,1-3,6-8H2,(H,23,24,26)
InChIKeyWFWRSXJCDHXVAG-UHFFFAOYSA-N
MW529.35 g/mol
LogP2.17
Rot. Bonds5

About [[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-oxopyrrolidin-3-yl]-hydroxysulfonothioylamino] hypoiodite

[[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-oxopyrrolidin-3-yl]-hydroxysulfonothioylamino] hypoiodite (PubChem CID 142892103) has the molecular formula C15H17FIN3O5S2 and a molecular weight of 529.35 g/mol. Its IUPAC name is [[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-oxopyrrolidin-3-yl]-hydroxysulfonothioylamino] hypoiodite.

Molecular Properties

Compound Name[[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-oxopyrrolidin-3-yl]-hydroxysulfonothioylamino] hypoiodite
PubChem CID142892103
Molecular FormulaC15H17FIN3O5S2
Molecular Weight529.35 g/mol
Exact Mass528.96
IUPAC Name[[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-oxopyrrolidin-3-yl]-hydroxysulfonothioylamino] hypoiodite
SMILESO=C1CCCCN1c1ccc(N2CCC(N(OI)S(=O)(O)=S)C2=O)c(F)c1
InChIInChI=1S/C15H17FIN3O5S2/c16-11-9-10(18-7-2-1-3-14(18)21)4-5-12(11)19-8-6-13(15(19)22)20(25-17)27(23,24)26/h4-5,9,13H,1-3,6-8H2,(H,23,24,26)
InChIKeyWFWRSXJCDHXVAG-UHFFFAOYSA-N
XLogP2.17
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-oxopiperidine-3-carboxamide
CID 21071195
1-[3-fluoro-4-[3-[hydroxysulfonothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2-oxopyrazine
CID 142892047
1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 142754617
N-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-N-methylmethanesulfonamide
CID 58778144
N-methyl-N-[2-oxo-1-[5-(2-oxopiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]methanesulfonamide
CID 58778161
N-methyl-N-[2-oxo-1-[5-(2-oxopiperidin-1-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide
CID 58778207
1-(3-bromo-4-fluorophenyl)azepan-2-one
CID 104779696
1-(2-fluoro-4-iodophenyl)pyrrolidin-2-one
CID 142682975
1-[4-(bromomethyl)-2-fluorophenyl]piperidin-2-one
CID 169448638
2-fluoro-5-(2-oxopiperidin-1-yl)benzonitrile
CID 79686870
3-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]prop-2-enoic acid
CID 77069457
N-(2-aminocyclopentyl)-2-fluoro-4-(2-oxopiperidin-1-yl)benzamide
CID 69440309

Frequently Asked Questions

What is the IUPAC name of [[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-oxopyrrolidin-3-yl]-hydroxysulfonothioylamino] hypoiodite?
The IUPAC name of [[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-oxopyrrolidin-3-yl]-hydroxysulfonothioylamino] hypoiodite (CID 142892103) is [[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-oxopyrrolidin-3-yl]-hydroxysulfonothioylamino] hypoiodite.
What is the SMILES notation for [[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-oxopyrrolidin-3-yl]-hydroxysulfonothioylamino] hypoiodite?
The canonical SMILES for [[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-oxopyrrolidin-3-yl]-hydroxysulfonothioylamino] hypoiodite is O=C1CCCCN1c1ccc(N2CCC(N(OI)S(=O)(O)=S)C2=O)c(F)c1.
What is the InChIKey of [[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-oxopyrrolidin-3-yl]-hydroxysulfonothioylamino] hypoiodite?
The InChIKey is WFWRSXJCDHXVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FIN3O5S2/c16-11-9-10(18-7-2-1-3-14(18)21)4-5-12(11)19-8-6-13(15(19)22)20(25-17)27(23,24)26/h4-5,9,13H,1-3,6-8H2,(H,23,24,26).
What are the key properties of [[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-oxopyrrolidin-3-yl]-hydroxysulfonothioylamino] hypoiodite?
[[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-oxopyrrolidin-3-yl]-hydroxysulfonothioylamino] hypoiodite has a molecular weight of 529.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-oxopyrrolidin-3-yl]-hydroxysulfonothioylamino] hypoiodite is sourced from PubChem (CID 142892103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).