[2-oxo-2-[1-(4-sulfamoylphenyl)ethylamino]ethyl] pyrrolidine-1-carbodithioate

C15H21N3O3S3 — CID 24980089

IUPAC[2-oxo-2-[1-(4-sulfamoylphenyl)ethylamino]ethyl] pyrrolidine-1-carbodithioate
SMILESCC(NC(=O)CSC(=S)N1CCCC1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H21N3O3S3/c1-11(12-4-6-13(7-5-12)24(16,20)21)17-14(19)10-23-15(22)18-8-2-3-9-18/h4-7,11H,2-3,8-10H2,1H3,(H,17,19)(H2,16,20,21)
InChIKeyAVYYPKBVSQYLIY-UHFFFAOYSA-N
MW387.55 g/mol
LogP1.63
Rot. Bonds5

About [2-oxo-2-[1-(4-sulfamoylphenyl)ethylamino]ethyl] pyrrolidine-1-carbodithioate

[2-oxo-2-[1-(4-sulfamoylphenyl)ethylamino]ethyl] pyrrolidine-1-carbodithioate (PubChem CID 24980089) has the molecular formula C15H21N3O3S3 and a molecular weight of 387.55 g/mol. Its IUPAC name is [2-oxo-2-[1-(4-sulfamoylphenyl)ethylamino]ethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-[1-(4-sulfamoylphenyl)ethylamino]ethyl] pyrrolidine-1-carbodithioate
PubChem CID24980089
Molecular FormulaC15H21N3O3S3
Molecular Weight387.55 g/mol
Exact Mass387.07
IUPAC Name[2-oxo-2-[1-(4-sulfamoylphenyl)ethylamino]ethyl] pyrrolidine-1-carbodithioate
SMILESCC(NC(=O)CSC(=S)N1CCCC1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H21N3O3S3/c1-11(12-4-6-13(7-5-12)24(16,20)21)17-14(19)10-23-15(22)18-8-2-3-9-18/h4-7,11H,2-3,8-10H2,1H3,(H,17,19)(H2,16,20,21)
InChIKeyAVYYPKBVSQYLIY-UHFFFAOYSA-N
XLogP1.63
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[1-(4-sulfamoylphenyl)ethylamino]ethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-oxo-2-[1-(4-sulfamoylphenyl)ethylamino]ethyl] pyrrolidine-1-carbodithioate (CID 24980089) is [2-oxo-2-[1-(4-sulfamoylphenyl)ethylamino]ethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-[1-(4-sulfamoylphenyl)ethylamino]ethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-oxo-2-[1-(4-sulfamoylphenyl)ethylamino]ethyl] pyrrolidine-1-carbodithioate is CC(NC(=O)CSC(=S)N1CCCC1)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [2-oxo-2-[1-(4-sulfamoylphenyl)ethylamino]ethyl] pyrrolidine-1-carbodithioate?
The InChIKey is AVYYPKBVSQYLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S3/c1-11(12-4-6-13(7-5-12)24(16,20)21)17-14(19)10-23-15(22)18-8-2-3-9-18/h4-7,11H,2-3,8-10H2,1H3,(H,17,19)(H2,16,20,21).
What are the key properties of [2-oxo-2-[1-(4-sulfamoylphenyl)ethylamino]ethyl] pyrrolidine-1-carbodithioate?
[2-oxo-2-[1-(4-sulfamoylphenyl)ethylamino]ethyl] pyrrolidine-1-carbodithioate has a molecular weight of 387.55 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[1-(4-sulfamoylphenyl)ethylamino]ethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 24980089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).