ethane;5-piperazin-1-ylsulfonylpyridine-2-carbaldehyde

C12H19N3O3S — CID 142393528

IUPACethane;5-piperazin-1-ylsulfonylpyridine-2-carbaldehyde
SMILESCC.O=Cc1ccc(S(=O)(=O)N2CCNCC2)cn1
InChIInChI=1S/C10H13N3O3S.C2H6/c14-8-9-1-2-10(7-12-9)17(15,16)13-5-3-11-4-6-13;1-2/h1-2,7-8,11H,3-6H2;1-2H3
InChIKeyCEEVZTCSAFQOOT-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.51
Rot. Bonds3

About ethane;5-piperazin-1-ylsulfonylpyridine-2-carbaldehyde

ethane;5-piperazin-1-ylsulfonylpyridine-2-carbaldehyde (PubChem CID 142393528) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is ethane;5-piperazin-1-ylsulfonylpyridine-2-carbaldehyde.

Molecular Properties

Compound Nameethane;5-piperazin-1-ylsulfonylpyridine-2-carbaldehyde
PubChem CID142393528
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Nameethane;5-piperazin-1-ylsulfonylpyridine-2-carbaldehyde
SMILESCC.O=Cc1ccc(S(=O)(=O)N2CCNCC2)cn1
InChIInChI=1S/C10H13N3O3S.C2H6/c14-8-9-1-2-10(7-12-9)17(15,16)13-5-3-11-4-6-13;1-2/h1-2,7-8,11H,3-6H2;1-2H3
InChIKeyCEEVZTCSAFQOOT-UHFFFAOYSA-N
XLogP0.51
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;5-piperazin-1-ylsulfonylpyridine-2-carbaldehyde?
The IUPAC name of ethane;5-piperazin-1-ylsulfonylpyridine-2-carbaldehyde (CID 142393528) is ethane;5-piperazin-1-ylsulfonylpyridine-2-carbaldehyde.
What is the SMILES notation for ethane;5-piperazin-1-ylsulfonylpyridine-2-carbaldehyde?
The canonical SMILES for ethane;5-piperazin-1-ylsulfonylpyridine-2-carbaldehyde is CC.O=Cc1ccc(S(=O)(=O)N2CCNCC2)cn1.
What is the InChIKey of ethane;5-piperazin-1-ylsulfonylpyridine-2-carbaldehyde?
The InChIKey is CEEVZTCSAFQOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S.C2H6/c14-8-9-1-2-10(7-12-9)17(15,16)13-5-3-11-4-6-13;1-2/h1-2,7-8,11H,3-6H2;1-2H3.
What are the key properties of ethane;5-piperazin-1-ylsulfonylpyridine-2-carbaldehyde?
ethane;5-piperazin-1-ylsulfonylpyridine-2-carbaldehyde has a molecular weight of 285.37 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-piperazin-1-ylsulfonylpyridine-2-carbaldehyde is sourced from PubChem (CID 142393528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).