(2-benzoyl-5-methoxyphenyl) 6-chloropyridine-3-sulfonate

C19H14ClNO5S — CID 31391111

IUPAC(2-benzoyl-5-methoxyphenyl) 6-chloropyridine-3-sulfonate
SMILESCOc1ccc(C(=O)c2ccccc2)c(OS(=O)(=O)c2ccc(Cl)nc2)c1
InChIInChI=1S/C19H14ClNO5S/c1-25-14-7-9-16(19(22)13-5-3-2-4-6-13)17(11-14)26-27(23,24)15-8-10-18(20)21-12-15/h2-12H,1H3
InChIKeyAFEOAPBWRSBMHY-UHFFFAOYSA-N
MW403.84 g/mol
LogP3.74
Rot. Bonds6

About (2-benzoyl-5-methoxyphenyl) 6-chloropyridine-3-sulfonate

(2-benzoyl-5-methoxyphenyl) 6-chloropyridine-3-sulfonate (PubChem CID 31391111) has the molecular formula C19H14ClNO5S and a molecular weight of 403.84 g/mol. Its IUPAC name is (2-benzoyl-5-methoxyphenyl) 6-chloropyridine-3-sulfonate.

Molecular Properties

Compound Name(2-benzoyl-5-methoxyphenyl) 6-chloropyridine-3-sulfonate
PubChem CID31391111
Molecular FormulaC19H14ClNO5S
Molecular Weight403.84 g/mol
Exact Mass403.03
IUPAC Name(2-benzoyl-5-methoxyphenyl) 6-chloropyridine-3-sulfonate
SMILESCOc1ccc(C(=O)c2ccccc2)c(OS(=O)(=O)c2ccc(Cl)nc2)c1
InChIInChI=1S/C19H14ClNO5S/c1-25-14-7-9-16(19(22)13-5-3-2-4-6-13)17(11-14)26-27(23,24)15-8-10-18(20)21-12-15/h2-12H,1H3
InChIKeyAFEOAPBWRSBMHY-UHFFFAOYSA-N
XLogP3.74
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2-benzoyl-5-methoxyphenyl) 6-chloropyridine-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

Related Compounds

(2-butoxy-4-methoxyphenyl)-phenylmethanone
CID 18335918
[2-[2-(4,6-dichloro-1,3,5-triazin-2-yl)ethoxy]-4-methoxyphenyl]-phenylmethanone
CID 22899990
2-[(6-chloro-3-pyridinyl)sulfonylamino]-N-(2,4-dimethoxyphenyl)benzamide
CID 2683748
CID 172864174
CID 172864174
2-benzoyl-5-methoxybenzenesulfonoperoxoic acid
CID 23023842
[6-chloro-4-(4-methoxyphenyl)sulfonylquinolin-3-yl]-phenylmethanone
CID 2137534
[4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate
CID 54269064
CID 175499515
CID 175499515
[6-methoxy-4-(4-methoxyphenyl)sulfonylquinolin-3-yl]-(4-methoxyphenyl)methanone
CID 2137538
(3-benzoyl-5-chloro-2-pyridinyl) 6-propan-2-yloxypyridine-3-sulfonate
CID 91542269
(4-chloro-6-methoxyquinolin-3-yl)-(4-methoxyphenyl)methanone
CID 53491110
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(4-methoxyphenyl)-phenylmethanone
CID 159601745

Frequently Asked Questions

What is the IUPAC name of (2-benzoyl-5-methoxyphenyl) 6-chloropyridine-3-sulfonate?
The IUPAC name of (2-benzoyl-5-methoxyphenyl) 6-chloropyridine-3-sulfonate (CID 31391111) is (2-benzoyl-5-methoxyphenyl) 6-chloropyridine-3-sulfonate.
What is the SMILES notation for (2-benzoyl-5-methoxyphenyl) 6-chloropyridine-3-sulfonate?
The canonical SMILES for (2-benzoyl-5-methoxyphenyl) 6-chloropyridine-3-sulfonate is COc1ccc(C(=O)c2ccccc2)c(OS(=O)(=O)c2ccc(Cl)nc2)c1.
What is the InChIKey of (2-benzoyl-5-methoxyphenyl) 6-chloropyridine-3-sulfonate?
The InChIKey is AFEOAPBWRSBMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO5S/c1-25-14-7-9-16(19(22)13-5-3-2-4-6-13)17(11-14)26-27(23,24)15-8-10-18(20)21-12-15/h2-12H,1H3.
What are the key properties of (2-benzoyl-5-methoxyphenyl) 6-chloropyridine-3-sulfonate?
(2-benzoyl-5-methoxyphenyl) 6-chloropyridine-3-sulfonate has a molecular weight of 403.84 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyl-5-methoxyphenyl) 6-chloropyridine-3-sulfonate is sourced from PubChem (CID 31391111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).