3-chloro-4-methylpiperazine-1-sulfonamide

C5H12ClN3O2S — CID 141103277

IUPAC3-chloro-4-methylpiperazine-1-sulfonamide
SMILESCN1CCN(S(N)(=O)=O)CC1Cl
InChIInChI=1S/C5H12ClN3O2S/c1-8-2-3-9(4-5(8)6)12(7,10)11/h5H,2-4H2,1H3,(H2,7,10,11)
InChIKeyAJEUJRWTIMFLSX-UHFFFAOYSA-N
MW213.69 g/mol
LogP-1.00
Rot. Bonds1

About 3-chloro-4-methylpiperazine-1-sulfonamide

3-chloro-4-methylpiperazine-1-sulfonamide (PubChem CID 141103277) has the molecular formula C5H12ClN3O2S and a molecular weight of 213.69 g/mol. Its IUPAC name is 3-chloro-4-methylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-4-methylpiperazine-1-sulfonamide
PubChem CID141103277
Molecular FormulaC5H12ClN3O2S
Molecular Weight213.69 g/mol
Exact Mass213.03
IUPAC Name3-chloro-4-methylpiperazine-1-sulfonamide
SMILESCN1CCN(S(N)(=O)=O)CC1Cl
InChIInChI=1S/C5H12ClN3O2S/c1-8-2-3-9(4-5(8)6)12(7,10)11/h5H,2-4H2,1H3,(H2,7,10,11)
InChIKeyAJEUJRWTIMFLSX-UHFFFAOYSA-N
XLogP-1.00
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.69
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 3-chloro-4-methylpiperazine-1-sulfonamide 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-chloro-4-methylpiperazine-1-sulfonamide?
The IUPAC name of 3-chloro-4-methylpiperazine-1-sulfonamide (CID 141103277) is 3-chloro-4-methylpiperazine-1-sulfonamide.
What is the SMILES notation for 3-chloro-4-methylpiperazine-1-sulfonamide?
The canonical SMILES for 3-chloro-4-methylpiperazine-1-sulfonamide is CN1CCN(S(N)(=O)=O)CC1Cl.
What is the InChIKey of 3-chloro-4-methylpiperazine-1-sulfonamide?
The InChIKey is AJEUJRWTIMFLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClN3O2S/c1-8-2-3-9(4-5(8)6)12(7,10)11/h5H,2-4H2,1H3,(H2,7,10,11).
What are the key properties of 3-chloro-4-methylpiperazine-1-sulfonamide?
3-chloro-4-methylpiperazine-1-sulfonamide has a molecular weight of 213.69 g/mol, XLogP of -1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methylpiperazine-1-sulfonamide is sourced from PubChem (CID 141103277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).