(1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane;4-methylbenzenesulfonic acid

C18H21Cl2N3O3S — CID 86594332

IUPAC(1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Clc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Cl
InChIInChI=1S/C11H13Cl2N3.C7H8O3S/c12-9-3-8(4-15-11(9)13)16-6-7-1-2-14-5-10(7)16;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,7,10,14H,1-2,5-6H2;2-5H,1H3,(H,8,9,10)/t7-,10-;/m0./s1
InChIKeyJLDRWJHHQYLZJZ-YUWZRIFDSA-N
MW430.36 g/mol
LogP3.43
Rot. Bonds2

About (1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane;4-methylbenzenesulfonic acid

(1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane;4-methylbenzenesulfonic acid (PubChem CID 86594332) has the molecular formula C18H21Cl2N3O3S and a molecular weight of 430.36 g/mol. Its IUPAC name is (1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane;4-methylbenzenesulfonic acid
PubChem CID86594332
Molecular FormulaC18H21Cl2N3O3S
Molecular Weight430.36 g/mol
Exact Mass429.07
IUPAC Name(1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Clc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Cl
InChIInChI=1S/C11H13Cl2N3.C7H8O3S/c12-9-3-8(4-15-11(9)13)16-6-7-1-2-14-5-10(7)16;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,7,10,14H,1-2,5-6H2;2-5H,1H3,(H,8,9,10)/t7-,10-;/m0./s1
InChIKeyJLDRWJHHQYLZJZ-YUWZRIFDSA-N
XLogP3.43
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.43
H-Bond Donors ≤ 52
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 (1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane;4-methylbenzenesulfonic acid?
The IUPAC name of (1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane;4-methylbenzenesulfonic acid (CID 86594332) is (1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane;4-methylbenzenesulfonic acid.
What is the SMILES notation for (1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane;4-methylbenzenesulfonic acid?
The canonical SMILES for (1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.Clc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Cl.
What is the InChIKey of (1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane;4-methylbenzenesulfonic acid?
The InChIKey is JLDRWJHHQYLZJZ-YUWZRIFDSA-N. The full InChI is InChI=1S/C11H13Cl2N3.C7H8O3S/c12-9-3-8(4-15-11(9)13)16-6-7-1-2-14-5-10(7)16;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,7,10,14H,1-2,5-6H2;2-5H,1H3,(H,8,9,10)/t7-,10-;/m0./s1.
What are the key properties of (1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane;4-methylbenzenesulfonic acid?
(1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane;4-methylbenzenesulfonic acid has a molecular weight of 430.36 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane;4-methylbenzenesulfonic acid is sourced from PubChem (CID 86594332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).