4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzamide

C18H18N2O3S — CID 22292875

IUPAC4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzamide
SMILESNC(=O)c1ccc(Oc2ccc(CN3CC(S)CC3=O)cc2)cc1
InChIInChI=1S/C18H18N2O3S/c19-18(22)13-3-7-15(8-4-13)23-14-5-1-12(2-6-14)10-20-11-16(24)9-17(20)21/h1-8,16,24H,9-11H2,(H2,19,22)
InChIKeyILGDDPPALHEINM-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.61
Rot. Bonds5

About 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzamide

4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzamide (PubChem CID 22292875) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzamide.

Molecular Properties

Compound Name4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzamide
PubChem CID22292875
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzamide
SMILESNC(=O)c1ccc(Oc2ccc(CN3CC(S)CC3=O)cc2)cc1
InChIInChI=1S/C18H18N2O3S/c19-18(22)13-3-7-15(8-4-13)23-14-5-1-12(2-6-14)10-20-11-16(24)9-17(20)21/h1-8,16,24H,9-11H2,(H2,19,22)
InChIKeyILGDDPPALHEINM-UHFFFAOYSA-N
XLogP2.61
TPSA72.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzoate
CID 22293109
(4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 12043885
1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 22292884
1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 22292890
1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one
CID 22292869
1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 22292958
1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708017
1-[(4-pyrrolidin-1-ylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709485
4-(4-carbamoylphenoxy)benzamide
CID 156597124
1-[(6-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709493
N-[4-[4-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]phenoxy]phenyl]acetamide
CID 22293118
4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzohydrazide
CID 63581482

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzamide?
The IUPAC name of 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzamide (CID 22292875) is 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzamide.
What is the SMILES notation for 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzamide?
The canonical SMILES for 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzamide is NC(=O)c1ccc(Oc2ccc(CN3CC(S)CC3=O)cc2)cc1.
What is the InChIKey of 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzamide?
The InChIKey is ILGDDPPALHEINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c19-18(22)13-3-7-15(8-4-13)23-14-5-1-12(2-6-14)10-20-11-16(24)9-17(20)21/h1-8,16,24H,9-11H2,(H2,19,22).
What are the key properties of 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzamide?
4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzamide has a molecular weight of 342.42 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzamide is sourced from PubChem (CID 22292875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).