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

C17H20BrN3O3S — CID 87768769

IUPAC(1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid
SMILESBrc1cncc(N2C[C@@H]3C[C@H]2CN3)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H12BrN3.C7H8O3S/c11-7-1-9(4-12-3-7)14-6-8-2-10(14)5-13-8;1-6-2-4-7(5-3-6)11(8,9)10/h1,3-4,8,10,13H,2,5-6H2;2-5H,1H3,(H,8,9,10)/t8-,10-;/m0./s1
InChIKeyCSFVJKUQBRTJRJ-GNAZCLTHSA-N
MW426.34 g/mol
LogP2.64
Rot. Bonds2

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

(1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid (PubChem CID 87768769) has the molecular formula C17H20BrN3O3S and a molecular weight of 426.34 g/mol. Its IUPAC name is (1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid
PubChem CID87768769
Molecular FormulaC17H20BrN3O3S
Molecular Weight426.34 g/mol
Exact Mass425.04
IUPAC Name(1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid
SMILESBrc1cncc(N2C[C@@H]3C[C@H]2CN3)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H12BrN3.C7H8O3S/c11-7-1-9(4-12-3-7)14-6-8-2-10(14)5-13-8;1-6-2-4-7(5-3-6)11(8,9)10/h1,3-4,8,10,13H,2,5-6H2;2-5H,1H3,(H,8,9,10)/t8-,10-;/m0./s1
InChIKeyCSFVJKUQBRTJRJ-GNAZCLTHSA-N
XLogP2.64
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic 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

(1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
CID 12016225
(1S,4S)-2-(4-methylsulfonylphenyl)-2,5-diazabicyclo[2.2.1]heptane
CID 69074974
(1R,4R)-2-(5-iodo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
CID 70162570
(NZ)-N-[[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]methylidene]hydroxylamine
CID 87829261
(1R,4R)-2-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane
CID 16748111
benzene;4-methylbenzenesulfonic acid
CID 22637252
2-azabicyclo[2.2.2]octane;4-methylbenzenesulfonic acid
CID 11403348
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
3-(3-bromophenyl)azetidine;4-methylbenzenesulfonic acid
CID 139510251
(1S,4S)-2-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane
CID 71173369
(1S,4S)-2-(6-chloro-3-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid
CID 16748235
4-methylbenzenesulfonic acid
CID 157221593

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid?
The IUPAC name of (1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid (CID 87768769) is (1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid.
What is the SMILES notation for (1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid?
The canonical SMILES for (1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid is Brc1cncc(N2C[C@@H]3C[C@H]2CN3)c1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid?
The InChIKey is CSFVJKUQBRTJRJ-GNAZCLTHSA-N. The full InChI is InChI=1S/C10H12BrN3.C7H8O3S/c11-7-1-9(4-12-3-7)14-6-8-2-10(14)5-13-8;1-6-2-4-7(5-3-6)11(8,9)10/h1,3-4,8,10,13H,2,5-6H2;2-5H,1H3,(H,8,9,10)/t8-,10-;/m0./s1.
What are the key properties of (1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid?
(1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid has a molecular weight of 426.34 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87768769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).