[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl] 2,6-dimethylmorpholine-4-carbodithioate

C17H21N3O5S3 — CID 87047584

IUPAC[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl] 2,6-dimethylmorpholine-4-carbodithioate
SMILESCC1CN(C(=S)SC2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)CC(C)O1
InChIInChI=1S/C17H21N3O5S3/c1-10-8-19(9-11(2)25-10)17(26)27-14-7-15(21)20(16(14)22)12-3-5-13(6-4-12)28(18,23)24/h3-6,10-11,14H,7-9H2,1-2H3,(H2,18,23,24)
InChIKeyHARZAVKWKDZNJH-UHFFFAOYSA-N
MW443.57 g/mol
LogP1.09
Rot. Bonds3

About [2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl] 2,6-dimethylmorpholine-4-carbodithioate

[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl] 2,6-dimethylmorpholine-4-carbodithioate (PubChem CID 87047584) has the molecular formula C17H21N3O5S3 and a molecular weight of 443.57 g/mol. Its IUPAC name is [2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl] 2,6-dimethylmorpholine-4-carbodithioate.

Molecular Properties

Compound Name[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl] 2,6-dimethylmorpholine-4-carbodithioate
PubChem CID87047584
Molecular FormulaC17H21N3O5S3
Molecular Weight443.57 g/mol
Exact Mass443.06
IUPAC Name[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl] 2,6-dimethylmorpholine-4-carbodithioate
SMILESCC1CN(C(=S)SC2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)CC(C)O1
InChIInChI=1S/C17H21N3O5S3/c1-10-8-19(9-11(2)25-10)17(26)27-14-7-15(21)20(16(14)22)12-3-5-13(6-4-12)28(18,23)24/h3-6,10-11,14H,7-9H2,1-2H3,(H2,18,23,24)
InChIKeyHARZAVKWKDZNJH-UHFFFAOYSA-N
XLogP1.09
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 100823443
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 124668787
methyl 4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 100823406
[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6S)-2,6-dimethylmorpholine-4-carbodithioate
CID 99934805
[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 99934809
[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 100823418
[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 99934674
[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] 1,3-dioxoisoindole-2-carbodithioate
CID 2336170
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzenesulfonamide
CID 788068
4-[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperazin-1-yl]benzenesulfonamide
CID 171996432
4-[(3S)-3-butyl-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 98105119
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate
CID 87048553

Frequently Asked Questions

What is the IUPAC name of [2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl] 2,6-dimethylmorpholine-4-carbodithioate?
The IUPAC name of [2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl] 2,6-dimethylmorpholine-4-carbodithioate (CID 87047584) is [2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl] 2,6-dimethylmorpholine-4-carbodithioate.
What is the SMILES notation for [2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl] 2,6-dimethylmorpholine-4-carbodithioate?
The canonical SMILES for [2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl] 2,6-dimethylmorpholine-4-carbodithioate is CC1CN(C(=S)SC2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)CC(C)O1.
What is the InChIKey of [2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl] 2,6-dimethylmorpholine-4-carbodithioate?
The InChIKey is HARZAVKWKDZNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S3/c1-10-8-19(9-11(2)25-10)17(26)27-14-7-15(21)20(16(14)22)12-3-5-13(6-4-12)28(18,23)24/h3-6,10-11,14H,7-9H2,1-2H3,(H2,18,23,24).
What are the key properties of [2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl] 2,6-dimethylmorpholine-4-carbodithioate?
[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl] 2,6-dimethylmorpholine-4-carbodithioate has a molecular weight of 443.57 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl] 2,6-dimethylmorpholine-4-carbodithioate is sourced from PubChem (CID 87047584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).