[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate

C19H27N3O3S3 — CID 24980298

IUPAC[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSC(=S)N3CCCC3)CC2)c1
InChIInChI=1S/C19H27N3O3S3/c1-15-5-6-16(2)17(13-15)28(24,25)22-11-9-20(10-12-22)18(23)14-27-19(26)21-7-3-4-8-21/h5-6,13H,3-4,7-12,14H2,1-2H3
InChIKeyFCNQOZHTZXRQSM-UHFFFAOYSA-N
MW441.64 g/mol
LogP2.25
Rot. Bonds4

About [2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 24980298) has the molecular formula C19H27N3O3S3 and a molecular weight of 441.64 g/mol. Its IUPAC name is [2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID24980298
Molecular FormulaC19H27N3O3S3
Molecular Weight441.64 g/mol
Exact Mass441.12
IUPAC Name[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSC(=S)N3CCCC3)CC2)c1
InChIInChI=1S/C19H27N3O3S3/c1-15-5-6-16(2)17(13-15)28(24,25)22-11-9-20(10-12-22)18(23)14-27-19(26)21-7-3-4-8-21/h5-6,13H,3-4,7-12,14H2,1-2H3
InChIKeyFCNQOZHTZXRQSM-UHFFFAOYSA-N
XLogP2.25
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 52.25
H-Bond Donors ≤ 50
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-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 24980298) is [2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSC(=S)N3CCCC3)CC2)c1.
What is the InChIKey of [2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is FCNQOZHTZXRQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S3/c1-15-5-6-16(2)17(13-15)28(24,25)22-11-9-20(10-12-22)18(23)14-27-19(26)21-7-3-4-8-21/h5-6,13H,3-4,7-12,14H2,1-2H3.
What are the key properties of [2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 441.64 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 24980298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).