5-(4-cyclopropylphenyl)-3-ethylsulfonylpyridine-2-carbonyl chloride

C17H16ClNO3S — CID 167506965

IUPAC5-(4-cyclopropylphenyl)-3-ethylsulfonylpyridine-2-carbonyl chloride
SMILESCCS(=O)(=O)c1cc(-c2ccc(C3CC3)cc2)cnc1C(=O)Cl
InChIInChI=1S/C17H16ClNO3S/c1-2-23(21,22)15-9-14(10-19-16(15)17(18)20)13-7-5-12(6-8-13)11-3-4-11/h5-11H,2-4H2,1H3
InChIKeyJXJHZSDKKOBKFB-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.80
Rot. Bonds5

About 5-(4-cyclopropylphenyl)-3-ethylsulfonylpyridine-2-carbonyl chloride

5-(4-cyclopropylphenyl)-3-ethylsulfonylpyridine-2-carbonyl chloride (PubChem CID 167506965) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is 5-(4-cyclopropylphenyl)-3-ethylsulfonylpyridine-2-carbonyl chloride.

Molecular Properties

Compound Name5-(4-cyclopropylphenyl)-3-ethylsulfonylpyridine-2-carbonyl chloride
PubChem CID167506965
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Name5-(4-cyclopropylphenyl)-3-ethylsulfonylpyridine-2-carbonyl chloride
SMILESCCS(=O)(=O)c1cc(-c2ccc(C3CC3)cc2)cnc1C(=O)Cl
InChIInChI=1S/C17H16ClNO3S/c1-2-23(21,22)15-9-14(10-19-16(15)17(18)20)13-7-5-12(6-8-13)11-3-4-11/h5-11H,2-4H2,1H3
InChIKeyJXJHZSDKKOBKFB-UHFFFAOYSA-N
XLogP3.80
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(4-cyclopropylphenyl)-3-ethylsulfonylpyridine-2-carbonyl chloride 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 5-(4-cyclopropylphenyl)-3-ethylsulfonylpyridine-2-carbonyl chloride?
The IUPAC name of 5-(4-cyclopropylphenyl)-3-ethylsulfonylpyridine-2-carbonyl chloride (CID 167506965) is 5-(4-cyclopropylphenyl)-3-ethylsulfonylpyridine-2-carbonyl chloride.
What is the SMILES notation for 5-(4-cyclopropylphenyl)-3-ethylsulfonylpyridine-2-carbonyl chloride?
The canonical SMILES for 5-(4-cyclopropylphenyl)-3-ethylsulfonylpyridine-2-carbonyl chloride is CCS(=O)(=O)c1cc(-c2ccc(C3CC3)cc2)cnc1C(=O)Cl.
What is the InChIKey of 5-(4-cyclopropylphenyl)-3-ethylsulfonylpyridine-2-carbonyl chloride?
The InChIKey is JXJHZSDKKOBKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c1-2-23(21,22)15-9-14(10-19-16(15)17(18)20)13-7-5-12(6-8-13)11-3-4-11/h5-11H,2-4H2,1H3.
What are the key properties of 5-(4-cyclopropylphenyl)-3-ethylsulfonylpyridine-2-carbonyl chloride?
5-(4-cyclopropylphenyl)-3-ethylsulfonylpyridine-2-carbonyl chloride has a molecular weight of 349.84 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylphenyl)-3-ethylsulfonylpyridine-2-carbonyl chloride is sourced from PubChem (CID 167506965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).