(3-benzoyl-5-chloro-2-pyridinyl) 6-propan-2-yloxypyridine-3-sulfonate

C20H17ClN2O5S — CID 91542269

IUPAC(3-benzoyl-5-chloro-2-pyridinyl) 6-propan-2-yloxypyridine-3-sulfonate
SMILESCC(C)Oc1ccc(S(=O)(=O)Oc2ncc(Cl)cc2C(=O)c2ccccc2)cn1
InChIInChI=1S/C20H17ClN2O5S/c1-13(2)27-18-9-8-16(12-22-18)29(25,26)28-20-17(10-15(21)11-23-20)19(24)14-6-4-3-5-7-14/h3-13H,1-2H3
InChIKeyNXHYFNVVUYEDDK-UHFFFAOYSA-N
MW432.89 g/mol
LogP3.92
Rot. Bonds7

About (3-benzoyl-5-chloro-2-pyridinyl) 6-propan-2-yloxypyridine-3-sulfonate

(3-benzoyl-5-chloro-2-pyridinyl) 6-propan-2-yloxypyridine-3-sulfonate (PubChem CID 91542269) has the molecular formula C20H17ClN2O5S and a molecular weight of 432.89 g/mol. Its IUPAC name is (3-benzoyl-5-chloro-2-pyridinyl) 6-propan-2-yloxypyridine-3-sulfonate.

Molecular Properties

Compound Name(3-benzoyl-5-chloro-2-pyridinyl) 6-propan-2-yloxypyridine-3-sulfonate
PubChem CID91542269
Molecular FormulaC20H17ClN2O5S
Molecular Weight432.89 g/mol
Exact Mass432.05
IUPAC Name(3-benzoyl-5-chloro-2-pyridinyl) 6-propan-2-yloxypyridine-3-sulfonate
SMILESCC(C)Oc1ccc(S(=O)(=O)Oc2ncc(Cl)cc2C(=O)c2ccccc2)cn1
InChIInChI=1S/C20H17ClN2O5S/c1-13(2)27-18-9-8-16(12-22-18)29(25,26)28-20-17(10-15(21)11-23-20)19(24)14-6-4-3-5-7-14/h3-13H,1-2H3
InChIKeyNXHYFNVVUYEDDK-UHFFFAOYSA-N
XLogP3.92
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (3-benzoyl-5-chloro-2-pyridinyl) 6-propan-2-yloxypyridine-3-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-5-chloro-2-pyridinyl) 6-propan-2-yloxypyridine-3-sulfonate?
The IUPAC name of (3-benzoyl-5-chloro-2-pyridinyl) 6-propan-2-yloxypyridine-3-sulfonate (CID 91542269) is (3-benzoyl-5-chloro-2-pyridinyl) 6-propan-2-yloxypyridine-3-sulfonate.
What is the SMILES notation for (3-benzoyl-5-chloro-2-pyridinyl) 6-propan-2-yloxypyridine-3-sulfonate?
The canonical SMILES for (3-benzoyl-5-chloro-2-pyridinyl) 6-propan-2-yloxypyridine-3-sulfonate is CC(C)Oc1ccc(S(=O)(=O)Oc2ncc(Cl)cc2C(=O)c2ccccc2)cn1.
What is the InChIKey of (3-benzoyl-5-chloro-2-pyridinyl) 6-propan-2-yloxypyridine-3-sulfonate?
The InChIKey is NXHYFNVVUYEDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O5S/c1-13(2)27-18-9-8-16(12-22-18)29(25,26)28-20-17(10-15(21)11-23-20)19(24)14-6-4-3-5-7-14/h3-13H,1-2H3.
What are the key properties of (3-benzoyl-5-chloro-2-pyridinyl) 6-propan-2-yloxypyridine-3-sulfonate?
(3-benzoyl-5-chloro-2-pyridinyl) 6-propan-2-yloxypyridine-3-sulfonate has a molecular weight of 432.89 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-5-chloro-2-pyridinyl) 6-propan-2-yloxypyridine-3-sulfonate is sourced from PubChem (CID 91542269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).