(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'}

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Related Compounds

(2-benzoyl-5-methoxyphenyl) 6-chloropyridine-3-sulfonate
CID 31391111
2-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]sulfanylacetic acid
CID 11306290
N-(3-benzoyl-5-methyl-2-pyridinyl)-4-propan-2-yloxybenzenesulfonamide
CID 70834325
N-(3-benzoyl-5-chloro-2-pyridinyl)-6-propan-2-yloxypyridine-3-sulfonamide;N-(2-benzoyl-3-pyridinyl)-4-propan-2-yloxybenzenesulfonamide;N-(4-chloro-2-pyridin-3-yloxyphenyl)-4-propan-2-ylbenzenesulfonamide;N-(4-chloro-2-pyridin-3-yloxyphenyl)-4-propan-2-yloxybenzenesulfonamide;N-[3-(3-fluorobenzoyl)-2-pyridinyl]-4-propan-2-yloxybenzenesulfonamide;4-propan-2-yloxy-N-[3-(pyridine-4-carbonyl)-4-pyridinyl]benzenesulfonamide
CID 159062242
N-(3-benzoyl-5-chloro-2-pyridinyl)-4-cyclopropylbenzenesulfonamide
CID 10093130
N-(4-benzoyl-3-pyridinyl)-4-propan-2-yloxybenzenesulfonamide
CID 46833310
[4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]-phenylmethanone
CID 511923
(4-benzoylphenyl) 4-chlorobenzenesulfonate
CID 7314216
2-(6-propan-2-yloxy-3-pyridinyl)acetic acid
CID 84666013
(5-chloro-2-propan-2-yloxy-3-pyridinyl)boronic acid
CID 53216339
(2,5-dichloro-4-pyridinyl)-phenylmethanone
CID 6421230
4-(6-propan-2-yloxy-3-pyridinyl)benzoic acid
CID 67256782

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).