3-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propan-1-amine

C12H25N3O4S2 — CID 62083513

IUPAC3-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propan-1-amine
SMILESNCCCN1CCN(S(=O)(=O)C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C12H25N3O4S2/c13-4-1-5-14-6-8-15(9-7-14)21(18,19)12-2-10-20(16,17)11-3-12/h12H,1-11,13H2
InChIKeyWLABJMWRYBFWNB-UHFFFAOYSA-N
MW339.48 g/mol
LogP-1.14
Rot. Bonds5

About 3-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propan-1-amine

3-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propan-1-amine (PubChem CID 62083513) has the molecular formula C12H25N3O4S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 3-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propan-1-amine
PubChem CID62083513
Molecular FormulaC12H25N3O4S2
Molecular Weight339.48 g/mol
Exact Mass339.13
IUPAC Name3-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propan-1-amine
SMILESNCCCN1CCN(S(=O)(=O)C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C12H25N3O4S2/c13-4-1-5-14-6-8-15(9-7-14)21(18,19)12-2-10-20(16,17)11-3-12/h12H,1-11,13H2
InChIKeyWLABJMWRYBFWNB-UHFFFAOYSA-N
XLogP-1.14
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propan-1-amine (CID 62083513) is 3-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propan-1-amine is NCCCN1CCN(S(=O)(=O)C2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of 3-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propan-1-amine?
The InChIKey is WLABJMWRYBFWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O4S2/c13-4-1-5-14-6-8-15(9-7-14)21(18,19)12-2-10-20(16,17)11-3-12/h12H,1-11,13H2.
What are the key properties of 3-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propan-1-amine?
3-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propan-1-amine has a molecular weight of 339.48 g/mol, XLogP of -1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propan-1-amine is sourced from PubChem (CID 62083513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).