(1S,4S)-2-(6-chloro-3-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid

C18H22ClN3O3S — CID 16748235

IUPAC(1S,4S)-2-(6-chloro-3-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(Cl)nc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H14ClN3.C7H8O3S/c1-14-6-10-4-9(14)7-15(10)8-2-3-11(12)13-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h2-3,5,9-10H,4,6-7H2,1H3;2-5H,1H3,(H,8,9,10)/t9-,10-;/m0./s1
InChIKeyMZHCXSXBZNNRJQ-IYPAPVHQSA-N
MW395.91 g/mol
LogP2.87
Rot. Bonds2

About (1S,4S)-2-(6-chloro-3-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid

(1S,4S)-2-(6-chloro-3-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid (PubChem CID 16748235) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is (1S,4S)-2-(6-chloro-3-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(1S,4S)-2-(6-chloro-3-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid
PubChem CID16748235
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name(1S,4S)-2-(6-chloro-3-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(Cl)nc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H14ClN3.C7H8O3S/c1-14-6-10-4-9(14)7-15(10)8-2-3-11(12)13-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h2-3,5,9-10H,4,6-7H2,1H3;2-5H,1H3,(H,8,9,10)/t9-,10-;/m0./s1
InChIKeyMZHCXSXBZNNRJQ-IYPAPVHQSA-N
XLogP2.87
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(6-chloro-3-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid?
The IUPAC name of (1S,4S)-2-(6-chloro-3-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid (CID 16748235) is (1S,4S)-2-(6-chloro-3-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid.
What is the SMILES notation for (1S,4S)-2-(6-chloro-3-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid?
The canonical SMILES for (1S,4S)-2-(6-chloro-3-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid is CN1C[C@@H]2C[C@H]1CN2c1ccc(Cl)nc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (1S,4S)-2-(6-chloro-3-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid?
The InChIKey is MZHCXSXBZNNRJQ-IYPAPVHQSA-N. The full InChI is InChI=1S/C11H14ClN3.C7H8O3S/c1-14-6-10-4-9(14)7-15(10)8-2-3-11(12)13-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h2-3,5,9-10H,4,6-7H2,1H3;2-5H,1H3,(H,8,9,10)/t9-,10-;/m0./s1.
What are the key properties of (1S,4S)-2-(6-chloro-3-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid?
(1S,4S)-2-(6-chloro-3-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid has a molecular weight of 395.91 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(6-chloro-3-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid is sourced from PubChem (CID 16748235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).