3-[(2-chloro-4-pyridinyl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

C13H18ClN3O2S — CID 79170156

IUPAC3-[(2-chloro-4-pyridinyl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1C2CCC1CN(S(=O)(=O)c1ccnc(Cl)c1)CC2
InChIInChI=1S/C13H18ClN3O2S/c1-16-10-2-3-11(16)9-17(7-5-10)20(18,19)12-4-6-15-13(14)8-12/h4,6,8,10-11H,2-3,5,7,9H2,1H3
InChIKeyUWAJHUGDWBUGKR-UHFFFAOYSA-N
MW315.83 g/mol
LogP1.59
Rot. Bonds2

About 3-[(2-chloro-4-pyridinyl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

3-[(2-chloro-4-pyridinyl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 79170156) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 3-[(2-chloro-4-pyridinyl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[(2-chloro-4-pyridinyl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID79170156
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name3-[(2-chloro-4-pyridinyl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1C2CCC1CN(S(=O)(=O)c1ccnc(Cl)c1)CC2
InChIInChI=1S/C13H18ClN3O2S/c1-16-10-2-3-11(16)9-17(7-5-10)20(18,19)12-4-6-15-13(14)8-12/h4,6,8,10-11H,2-3,5,7,9H2,1H3
InChIKeyUWAJHUGDWBUGKR-UHFFFAOYSA-N
XLogP1.59
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonylpyridine
CID 63169095
[4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]-2-pyridinyl]hydrazine
CID 79165397
(3R)-1-[(2-chloro-4-pyridinyl)sulfonyl]pyrrolidin-3-ol
CID 107877670
2-chloro-4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyridine
CID 79183789
2-chloro-4-(3-methoxypiperidin-1-yl)sulfonylpyridine
CID 102957078
4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79175051
1-[(2-chloro-4-pyridinyl)sulfonyl]piperidine-3-carboxamide
CID 54895620
4-[(2-chloro-4-pyridinyl)sulfonyl]piperazine-1-sulfonamide
CID 61045619
1-[(2-chloro-4-pyridinyl)sulfonyl]-4-(2-methylpropyl)piperazine
CID 61045915
1-[(2-chloro-4-pyridinyl)sulfonyl]-N-ethylpiperidine-4-carboxamide
CID 61045541
3-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79165195
(1R,6S)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 56707031

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-pyridinyl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[(2-chloro-4-pyridinyl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane (CID 79170156) is 3-[(2-chloro-4-pyridinyl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[(2-chloro-4-pyridinyl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[(2-chloro-4-pyridinyl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane is CN1C2CCC1CN(S(=O)(=O)c1ccnc(Cl)c1)CC2.
What is the InChIKey of 3-[(2-chloro-4-pyridinyl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is UWAJHUGDWBUGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-16-10-2-3-11(16)9-17(7-5-10)20(18,19)12-4-6-15-13(14)8-12/h4,6,8,10-11H,2-3,5,7,9H2,1H3.
What are the key properties of 3-[(2-chloro-4-pyridinyl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
3-[(2-chloro-4-pyridinyl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 315.83 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-pyridinyl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 79170156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).