piperazin-1-ium sulfamate

C4H13N3O3S — CID 126613900

IUPACpiperazin-1-ium sulfamate
SMILESC1C[NH2+]CCN1.NS(=O)(=O)[O-]
InChIInChI=1S/C4H10N2.H3NO3S/c1-2-6-4-3-5-1;1-5(2,3)4/h5-6H,1-4H2;(H3,1,2,3,4)
InChIKeyDRWIELMMRDEXTB-UHFFFAOYSA-N
MW183.23 g/mol
LogP-3.44
Rot. Bonds

About piperazin-1-ium sulfamate

piperazin-1-ium sulfamate (PubChem CID 126613900) has the molecular formula C4H13N3O3S and a molecular weight of 183.23 g/mol. Its IUPAC name is piperazin-1-ium sulfamate.

Molecular Properties

Compound Namepiperazin-1-ium sulfamate
PubChem CID126613900
Molecular FormulaC4H13N3O3S
Molecular Weight183.23 g/mol
Exact Mass183.07
IUPAC Namepiperazin-1-ium sulfamate
SMILESC1C[NH2+]CCN1.NS(=O)(=O)[O-]
InChIInChI=1S/C4H10N2.H3NO3S/c1-2-6-4-3-5-1;1-5(2,3)4/h5-6H,1-4H2;(H3,1,2,3,4)
InChIKeyDRWIELMMRDEXTB-UHFFFAOYSA-N
XLogP-3.44
TPSA111.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 5-3.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze piperazin-1-ium sulfamate 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 piperazin-1-ium sulfamate?
The IUPAC name of piperazin-1-ium sulfamate (CID 126613900) is piperazin-1-ium sulfamate.
What is the SMILES notation for piperazin-1-ium sulfamate?
The canonical SMILES for piperazin-1-ium sulfamate is C1C[NH2+]CCN1.NS(=O)(=O)[O-].
What is the InChIKey of piperazin-1-ium sulfamate?
The InChIKey is DRWIELMMRDEXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2.H3NO3S/c1-2-6-4-3-5-1;1-5(2,3)4/h5-6H,1-4H2;(H3,1,2,3,4).
What are the key properties of piperazin-1-ium sulfamate?
piperazin-1-ium sulfamate has a molecular weight of 183.23 g/mol, XLogP of -3.44, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-ium sulfamate is sourced from PubChem (CID 126613900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).