2-methyl-2-piperazin-1-ylsulfonylpropanal

C8H16N2O3S — CID 115032123

IUPAC2-methyl-2-piperazin-1-ylsulfonylpropanal
SMILESCC(C)(C=O)S(=O)(=O)N1CCNCC1
InChIInChI=1S/C8H16N2O3S/c1-8(2,7-11)14(12,13)10-5-3-9-4-6-10/h7,9H,3-6H2,1-2H3
InChIKeyGCIBBWRCWOERAE-UHFFFAOYSA-N
MW220.29 g/mol
LogP-0.80
Rot. Bonds3

About 2-methyl-2-piperazin-1-ylsulfonylpropanal

2-methyl-2-piperazin-1-ylsulfonylpropanal (PubChem CID 115032123) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-methyl-2-piperazin-1-ylsulfonylpropanal.

Molecular Properties

Compound Name2-methyl-2-piperazin-1-ylsulfonylpropanal
PubChem CID115032123
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Name2-methyl-2-piperazin-1-ylsulfonylpropanal
SMILESCC(C)(C=O)S(=O)(=O)N1CCNCC1
InChIInChI=1S/C8H16N2O3S/c1-8(2,7-11)14(12,13)10-5-3-9-4-6-10/h7,9H,3-6H2,1-2H3
InChIKeyGCIBBWRCWOERAE-UHFFFAOYSA-N
XLogP-0.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-2-piperazin-1-ylsulfonylpropanal with MolForge

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

Launch Full Analysis

Related Compounds

1-tert-butylsulfonyl-1,4-diazepane
CID 63687283
1-(trifluoromethylsulfonyl)piperazine
CID 18690833
1-methylsulfonylpiperazine
CID 709161
N,N-dimethylformamide;piperazine-1-sulfonic acid
CID 158851569
1-(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane
CID 175452379
piperazine-1-sulfonamide;hydrochloride
CID 67467256
1,4,7,10-tetrazacyclododecane-1,7-dicarbaldehyde
CID 88945771
N-methylpiperazine-1-sulfonamide;hydrochloride
CID 86812477
N-(2,4,4-trimethylpentan-2-yl)piperazine-1-sulfonamide
CID 61253124
1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperazine;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-4-propylpiperazine
CID 163642411
1-cyclopropylsulfonylpiperazine
CID 45496790
trifluoromethylsulfonyl 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonate
CID 134286034

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-piperazin-1-ylsulfonylpropanal?
The IUPAC name of 2-methyl-2-piperazin-1-ylsulfonylpropanal (CID 115032123) is 2-methyl-2-piperazin-1-ylsulfonylpropanal.
What is the SMILES notation for 2-methyl-2-piperazin-1-ylsulfonylpropanal?
The canonical SMILES for 2-methyl-2-piperazin-1-ylsulfonylpropanal is CC(C)(C=O)S(=O)(=O)N1CCNCC1.
What is the InChIKey of 2-methyl-2-piperazin-1-ylsulfonylpropanal?
The InChIKey is GCIBBWRCWOERAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S/c1-8(2,7-11)14(12,13)10-5-3-9-4-6-10/h7,9H,3-6H2,1-2H3.
What are the key properties of 2-methyl-2-piperazin-1-ylsulfonylpropanal?
2-methyl-2-piperazin-1-ylsulfonylpropanal has a molecular weight of 220.29 g/mol, XLogP of -0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-piperazin-1-ylsulfonylpropanal is sourced from PubChem (CID 115032123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).