1-(pyridin-3-ylmethylsulfonyl)piperazine-2-carboxylic acid;hydrochloride

C11H16ClN3O4S — CID 71646376

IUPAC1-(pyridin-3-ylmethylsulfonyl)piperazine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CNCCN1S(=O)(=O)Cc1cccnc1
InChIInChI=1S/C11H15N3O4S.ClH/c15-11(16)10-7-13-4-5-14(10)19(17,18)8-9-2-1-3-12-6-9;/h1-3,6,10,13H,4-5,7-8H2,(H,15,16);1H
InChIKeyBYZKCVHDQHJFIS-UHFFFAOYSA-N
MW321.79 g/mol
LogP-0.31
Rot. Bonds4

About 1-(pyridin-3-ylmethylsulfonyl)piperazine-2-carboxylic acid;hydrochloride

1-(pyridin-3-ylmethylsulfonyl)piperazine-2-carboxylic acid;hydrochloride (PubChem CID 71646376) has the molecular formula C11H16ClN3O4S and a molecular weight of 321.79 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethylsulfonyl)piperazine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-(pyridin-3-ylmethylsulfonyl)piperazine-2-carboxylic acid;hydrochloride
PubChem CID71646376
Molecular FormulaC11H16ClN3O4S
Molecular Weight321.79 g/mol
Exact Mass321.06
IUPAC Name1-(pyridin-3-ylmethylsulfonyl)piperazine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CNCCN1S(=O)(=O)Cc1cccnc1
InChIInChI=1S/C11H15N3O4S.ClH/c15-11(16)10-7-13-4-5-14(10)19(17,18)8-9-2-1-3-12-6-9;/h1-3,6,10,13H,4-5,7-8H2,(H,15,16);1H
InChIKeyBYZKCVHDQHJFIS-UHFFFAOYSA-N
XLogP-0.31
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzylsulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763847
1-[(4-bromophenyl)methylsulfonyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763556
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
1-(2-phenylpropylsulfonyl)piperazine-2-carboxylic acid
CID 80691983
(2R)-1-[(1S)-1-pyrazin-2-ylethyl]sulfonylpiperazine-2-carboxylic acid
CID 97162093
2-(pyridin-3-ylmethylcarbamoyl)piperazine-1-carboxylic acid
CID 118137995
1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
CID 122070195
1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride
CID 156595749
1-[methyl(pyridin-3-ylmethyl)sulfamoyl]piperidine-2-carboxylic acid
CID 60857794
(2S)-1-[(3-nitro-2-pyridinyl)sulfonyl]piperazine-2-carboxylic acid
CID 97166524
3-(piperidin-4-ylsulfonylmethyl)pyridine;hydrochloride
CID 71645608
1-[(2-fluorophenyl)methylsulfonyl]-2-pyridin-3-ylpiperazine
CID 120763880

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethylsulfonyl)piperazine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-(pyridin-3-ylmethylsulfonyl)piperazine-2-carboxylic acid;hydrochloride (CID 71646376) is 1-(pyridin-3-ylmethylsulfonyl)piperazine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-(pyridin-3-ylmethylsulfonyl)piperazine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-(pyridin-3-ylmethylsulfonyl)piperazine-2-carboxylic acid;hydrochloride is Cl.O=C(O)C1CNCCN1S(=O)(=O)Cc1cccnc1.
What is the InChIKey of 1-(pyridin-3-ylmethylsulfonyl)piperazine-2-carboxylic acid;hydrochloride?
The InChIKey is BYZKCVHDQHJFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S.ClH/c15-11(16)10-7-13-4-5-14(10)19(17,18)8-9-2-1-3-12-6-9;/h1-3,6,10,13H,4-5,7-8H2,(H,15,16);1H.
What are the key properties of 1-(pyridin-3-ylmethylsulfonyl)piperazine-2-carboxylic acid;hydrochloride?
1-(pyridin-3-ylmethylsulfonyl)piperazine-2-carboxylic acid;hydrochloride has a molecular weight of 321.79 g/mol, XLogP of -0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethylsulfonyl)piperazine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 71646376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).