[2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] pyrrolidine-1-carbodithioate

C21H32N4O4S3 — CID 24817976

IUPAC[2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C21H32N4O4S3/c1-3-23(4-2)19-8-7-17(32(27,28)25-11-13-29-14-12-25)15-18(19)22-20(26)16-31-21(30)24-9-5-6-10-24/h7-8,15H,3-6,9-14,16H2,1-2H3,(H,22,26)
InChIKeyHINKLXOWUYQCAJ-UHFFFAOYSA-N
MW500.71 g/mol
LogP2.61
Rot. Bonds8

About [2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 24817976) has the molecular formula C21H32N4O4S3 and a molecular weight of 500.71 g/mol. Its IUPAC name is [2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID24817976
Molecular FormulaC21H32N4O4S3
Molecular Weight500.71 g/mol
Exact Mass500.16
IUPAC Name[2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C21H32N4O4S3/c1-3-23(4-2)19-8-7-17(32(27,28)25-11-13-29-14-12-25)15-18(19)22-20(26)16-31-21(30)24-9-5-6-10-24/h7-8,15H,3-6,9-14,16H2,1-2H3,(H,22,26)
InChIKeyHINKLXOWUYQCAJ-UHFFFAOYSA-N
XLogP2.61
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.71
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 24817976) is [2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] pyrrolidine-1-carbodithioate is CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSC(=S)N1CCCC1.
What is the InChIKey of [2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is HINKLXOWUYQCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4S3/c1-3-23(4-2)19-8-7-17(32(27,28)25-11-13-29-14-12-25)15-18(19)22-20(26)16-31-21(30)24-9-5-6-10-24/h7-8,15H,3-6,9-14,16H2,1-2H3,(H,22,26).
What are the key properties of [2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 500.71 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(diethylamino)-5-morpholin-4-ylsulfonylanilino]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 24817976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).