3-nitro-2-[(S)-[(3S)-piperidin-3-yl]sulfinyl]pyridine

C10H13N3O3S — CID 97177798

IUPAC3-nitro-2-[(S)-[(3S)-piperidin-3-yl]sulfinyl]pyridine
SMILESO=[N+]([O-])c1cccnc1[S@@](=O)[C@H]1CCCNC1
InChIInChI=1S/C10H13N3O3S/c14-13(15)9-4-2-6-12-10(9)17(16)8-3-1-5-11-7-8/h2,4,6,8,11H,1,3,5,7H2/t8-,17-/m0/s1
InChIKeyQCZNWFTWNFCLLN-QPFGOUBPSA-N
MW255.30 g/mol
LogP0.85
Rot. Bonds3

About 3-nitro-2-[(S)-[(3S)-piperidin-3-yl]sulfinyl]pyridine

3-nitro-2-[(S)-[(3S)-piperidin-3-yl]sulfinyl]pyridine (PubChem CID 97177798) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 3-nitro-2-[(S)-[(3S)-piperidin-3-yl]sulfinyl]pyridine.

Molecular Properties

Compound Name3-nitro-2-[(S)-[(3S)-piperidin-3-yl]sulfinyl]pyridine
PubChem CID97177798
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name3-nitro-2-[(S)-[(3S)-piperidin-3-yl]sulfinyl]pyridine
SMILESO=[N+]([O-])c1cccnc1[S@@](=O)[C@H]1CCCNC1
InChIInChI=1S/C10H13N3O3S/c14-13(15)9-4-2-6-12-10(9)17(16)8-3-1-5-11-7-8/h2,4,6,8,11H,1,3,5,7H2/t8-,17-/m0/s1
InChIKeyQCZNWFTWNFCLLN-QPFGOUBPSA-N
XLogP0.85
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]pyridine
CID 97177793
3-nitro-2-pyrrolidin-3-ylsulfinylpyridine;hydrochloride
CID 71635648
2-piperidin-3-ylsulfinylpyridine-3-carbonitrile
CID 71645971
2-[(S)-[(3S)-piperidin-3-yl]sulfinyl]pyrimidine
CID 97166117
3-nitro-N-[(3S)-piperidin-3-yl]pyridin-2-amine;hydrochloride
CID 71635602
2-piperidin-3-ylsulfinylpyridine;hydrochloride
CID 71645974
3-nitro-2-piperidin-3-ylsulfonylpyridine
CID 71635609
3-nitro-2-piperidin-3-ylsulfanylpyridine;hydrochloride
CID 71635674
N-methyl-3-nitro-N-[[(3R)-piperidin-3-yl]methyl]pyridin-2-amine
CID 97164455
3-[(3-nitro-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylic acid
CID 135303953
2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]pyridine-3-carbonitrile;hydrochloride
CID 170987698
tert-butyl (3S)-3-[(S)-(3-nitro-2-pyridinyl)sulfinyl]piperidine-1-carboxylate
CID 97171882

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[(S)-[(3S)-piperidin-3-yl]sulfinyl]pyridine?
The IUPAC name of 3-nitro-2-[(S)-[(3S)-piperidin-3-yl]sulfinyl]pyridine (CID 97177798) is 3-nitro-2-[(S)-[(3S)-piperidin-3-yl]sulfinyl]pyridine.
What is the SMILES notation for 3-nitro-2-[(S)-[(3S)-piperidin-3-yl]sulfinyl]pyridine?
The canonical SMILES for 3-nitro-2-[(S)-[(3S)-piperidin-3-yl]sulfinyl]pyridine is O=[N+]([O-])c1cccnc1[S@@](=O)[C@H]1CCCNC1.
What is the InChIKey of 3-nitro-2-[(S)-[(3S)-piperidin-3-yl]sulfinyl]pyridine?
The InChIKey is QCZNWFTWNFCLLN-QPFGOUBPSA-N. The full InChI is InChI=1S/C10H13N3O3S/c14-13(15)9-4-2-6-12-10(9)17(16)8-3-1-5-11-7-8/h2,4,6,8,11H,1,3,5,7H2/t8-,17-/m0/s1.
What are the key properties of 3-nitro-2-[(S)-[(3S)-piperidin-3-yl]sulfinyl]pyridine?
3-nitro-2-[(S)-[(3S)-piperidin-3-yl]sulfinyl]pyridine has a molecular weight of 255.30 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[(S)-[(3S)-piperidin-3-yl]sulfinyl]pyridine is sourced from PubChem (CID 97177798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).