2-oxo-2-(piperidin-4-ylmethylamino)ethanesulfinic acid

C8H16N2O3S — CID 84685887

IUPAC2-oxo-2-(piperidin-4-ylmethylamino)ethanesulfinic acid
SMILESO=C(CS(=O)O)NCC1CCNCC1
InChIInChI=1S/C8H16N2O3S/c11-8(6-14(12)13)10-5-7-1-3-9-4-2-7/h7,9H,1-6H2,(H,10,11)(H,12,13)
InChIKeyAWRHOMQQNJWBSU-UHFFFAOYSA-N
MW220.29 g/mol
LogP-0.68
Rot. Bonds4

About 2-oxo-2-(piperidin-4-ylmethylamino)ethanesulfinic acid

2-oxo-2-(piperidin-4-ylmethylamino)ethanesulfinic acid (PubChem CID 84685887) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-oxo-2-(piperidin-4-ylmethylamino)ethanesulfinic acid.

Molecular Properties

Compound Name2-oxo-2-(piperidin-4-ylmethylamino)ethanesulfinic acid
PubChem CID84685887
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Name2-oxo-2-(piperidin-4-ylmethylamino)ethanesulfinic acid
SMILESO=C(CS(=O)O)NCC1CCNCC1
InChIInChI=1S/C8H16N2O3S/c11-8(6-14(12)13)10-5-7-1-3-9-4-2-7/h7,9H,1-6H2,(H,10,11)(H,12,13)
InChIKeyAWRHOMQQNJWBSU-UHFFFAOYSA-N
XLogP-0.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-(piperidin-4-ylmethyl)acetamide
CID 18070130
2-cycloheptyl-N-(piperidin-4-ylmethyl)acetamide
CID 115736681
4-methyl-N-(piperidin-4-ylmethyl)pentanamide
CID 28779882
methane;N-(piperidin-4-ylmethyl)acetamide
CID 161365348
N-(piperidin-4-ylmethyl)heptanamide
CID 115736684
2-(4-methylphenyl)-N-(piperidin-4-ylmethyl)acetamide
CID 43152403
(2S)-2-amino-5-oxo-5-(piperidin-4-ylmethylamino)pentanoic acid
CID 67154306
ethane;molecular hydrogen;2-piperazin-1-yl-N-(piperidin-4-ylmethyl)acetamide
CID 177321914
2-fluoro-N-(pyrrolidin-3-ylmethyl)acetamide
CID 174605600
2-(piperidin-4-ylmethylcarbamoylamino)acetic acid
CID 117234705
N-(cyclopropylmethyl)-2-(pyrrolidin-3-ylmethoxy)acetamide
CID 62371934
1-(2-oxoethyl)-3-(piperidin-4-ylmethyl)urea
CID 117234637

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(piperidin-4-ylmethylamino)ethanesulfinic acid?
The IUPAC name of 2-oxo-2-(piperidin-4-ylmethylamino)ethanesulfinic acid (CID 84685887) is 2-oxo-2-(piperidin-4-ylmethylamino)ethanesulfinic acid.
What is the SMILES notation for 2-oxo-2-(piperidin-4-ylmethylamino)ethanesulfinic acid?
The canonical SMILES for 2-oxo-2-(piperidin-4-ylmethylamino)ethanesulfinic acid is O=C(CS(=O)O)NCC1CCNCC1.
What is the InChIKey of 2-oxo-2-(piperidin-4-ylmethylamino)ethanesulfinic acid?
The InChIKey is AWRHOMQQNJWBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S/c11-8(6-14(12)13)10-5-7-1-3-9-4-2-7/h7,9H,1-6H2,(H,10,11)(H,12,13).
What are the key properties of 2-oxo-2-(piperidin-4-ylmethylamino)ethanesulfinic acid?
2-oxo-2-(piperidin-4-ylmethylamino)ethanesulfinic acid has a molecular weight of 220.29 g/mol, XLogP of -0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(piperidin-4-ylmethylamino)ethanesulfinic acid is sourced from PubChem (CID 84685887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).