(2S)-1-[(3-nitro-2-pyridinyl)sulfonyl]piperazine-2-carboxylic acid

C10H12N4O6S — CID 97166524

IUPAC(2S)-1-[(3-nitro-2-pyridinyl)sulfonyl]piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CNCCN1S(=O)(=O)c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N4O6S/c15-10(16)8-6-11-4-5-13(8)21(19,20)9-7(14(17)18)2-1-3-12-9/h1-3,8,11H,4-6H2,(H,15,16)/t8-/m0/s1
InChIKeyDHBPJFJYXCDINI-QMMMGPOBSA-N
MW316.30 g/mol
LogP-0.96
Rot. Bonds4

About (2S)-1-[(3-nitro-2-pyridinyl)sulfonyl]piperazine-2-carboxylic acid

(2S)-1-[(3-nitro-2-pyridinyl)sulfonyl]piperazine-2-carboxylic acid (PubChem CID 97166524) has the molecular formula C10H12N4O6S and a molecular weight of 316.30 g/mol. Its IUPAC name is (2S)-1-[(3-nitro-2-pyridinyl)sulfonyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(3-nitro-2-pyridinyl)sulfonyl]piperazine-2-carboxylic acid
PubChem CID97166524
Molecular FormulaC10H12N4O6S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name(2S)-1-[(3-nitro-2-pyridinyl)sulfonyl]piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CNCCN1S(=O)(=O)c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N4O6S/c15-10(16)8-6-11-4-5-13(8)21(19,20)9-7(14(17)18)2-1-3-12-9/h1-3,8,11H,4-6H2,(H,15,16)/t8-/m0/s1
InChIKeyDHBPJFJYXCDINI-QMMMGPOBSA-N
XLogP-0.96
TPSA142.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-1-[(3-nitro-2-pyridinyl)sulfonyl]piperazine-2-carboxylic acid 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-[(3-nitro-2-pyridinyl)sulfonyl]piperazine
CID 71635629
3-nitro-2-[(3S)-pyrrolidin-3-yl]sulfonylpyridine
CID 71635607
3-nitro-2-piperidin-3-ylsulfonylpyridine
CID 71635609
(2S)-1-thiophen-2-ylsulfonylpiperazine-2-carboxylic acid
CID 95862723
3-nitro-2-piperidin-4-ylsulfonylpyridine
CID 71635613
(2R)-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylic acid
CID 161339036
(2R)-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylic acid;hydrochloride
CID 161339035
1-(2-fluoro-6-nitrophenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120764186
[(2S)-1-[(3-nitro-2-pyridinyl)sulfonyl]piperidin-2-yl]methanamine
CID 97165430
1-(2-nitrophenyl)sulfonylpiperazin-2-ol
CID 174480928
1-(6-methylpyridazin-3-yl)sulfonylpiperazine-2-carboxylic acid;hydrochloride
CID 71638752
1-(pyridin-3-ylmethylsulfonyl)piperazine-2-carboxylic acid;hydrochloride
CID 71646376

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-nitro-2-pyridinyl)sulfonyl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(3-nitro-2-pyridinyl)sulfonyl]piperazine-2-carboxylic acid (CID 97166524) is (2S)-1-[(3-nitro-2-pyridinyl)sulfonyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(3-nitro-2-pyridinyl)sulfonyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(3-nitro-2-pyridinyl)sulfonyl]piperazine-2-carboxylic acid is O=C(O)[C@@H]1CNCCN1S(=O)(=O)c1ncccc1[N+](=O)[O-].
What is the InChIKey of (2S)-1-[(3-nitro-2-pyridinyl)sulfonyl]piperazine-2-carboxylic acid?
The InChIKey is DHBPJFJYXCDINI-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12N4O6S/c15-10(16)8-6-11-4-5-13(8)21(19,20)9-7(14(17)18)2-1-3-12-9/h1-3,8,11H,4-6H2,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-1-[(3-nitro-2-pyridinyl)sulfonyl]piperazine-2-carboxylic acid?
(2S)-1-[(3-nitro-2-pyridinyl)sulfonyl]piperazine-2-carboxylic acid has a molecular weight of 316.30 g/mol, XLogP of -0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-nitro-2-pyridinyl)sulfonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 97166524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).