[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanesulfinate

C10H13ClN3O2S- — CID 174401192

IUPAC[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanesulfinate
SMILESO=S([O-])CN1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C10H14ClN3O2S/c11-9-1-2-10(12-7-9)14-5-3-13(4-6-14)8-17(15)16/h1-2,7H,3-6,8H2,(H,15,16)/p-1
InChIKeySMKGBMWXPJRMPI-UHFFFAOYSA-M
MW274.75 g/mol
LogP0.69
Rot. Bonds3

About [4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanesulfinate

[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanesulfinate (PubChem CID 174401192) has the molecular formula C10H13ClN3O2S- and a molecular weight of 274.75 g/mol. Its IUPAC name is [4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanesulfinate.

Molecular Properties

Compound Name[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanesulfinate
PubChem CID174401192
Molecular FormulaC10H13ClN3O2S-
Molecular Weight274.75 g/mol
Exact Mass274.04
IUPAC Name[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanesulfinate
SMILESO=S([O-])CN1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C10H14ClN3O2S/c11-9-1-2-10(12-7-9)14-5-3-13(4-6-14)8-17(15)16/h1-2,7H,3-6,8H2,(H,15,16)/p-1
InChIKeySMKGBMWXPJRMPI-UHFFFAOYSA-M
XLogP0.69
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-2-ol
CID 63237417
N-[4-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 122157779
methyl 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoate
CID 78977347
1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]butan-2-amine
CID 82167513
(2R)-2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-phenylacetamide
CID 95587281
5-chloro-4-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]thiadiazole
CID 56820417
(2R)-2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 94781788
3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid
CID 122028627
2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]butan-1-amine
CID 55203317
2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propyl]-1,3-benzothiazole
CID 164937985
1-(5-chloro-2-pyridinyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
CID 24864479
5-chloro-2-(4,4-dimethylpiperidin-1-yl)pyridine
CID 66233669

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanesulfinate?
The IUPAC name of [4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanesulfinate (CID 174401192) is [4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanesulfinate.
What is the SMILES notation for [4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanesulfinate?
The canonical SMILES for [4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanesulfinate is O=S([O-])CN1CCN(c2ccc(Cl)cn2)CC1.
What is the InChIKey of [4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanesulfinate?
The InChIKey is SMKGBMWXPJRMPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14ClN3O2S/c11-9-1-2-10(12-7-9)14-5-3-13(4-6-14)8-17(15)16/h1-2,7H,3-6,8H2,(H,15,16)/p-1.
What are the key properties of [4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanesulfinate?
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanesulfinate has a molecular weight of 274.75 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanesulfinate is sourced from PubChem (CID 174401192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).