(2,4-dichloro-3-pyridinyl)-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)methanone

C16H15Cl2NO4S — CID 19417345

IUPAC(2,4-dichloro-3-pyridinyl)-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)methanone
SMILESCCOc1c(S(C)(=O)=O)ccc(C(=O)c2c(Cl)ccnc2Cl)c1C
InChIInChI=1S/C16H15Cl2NO4S/c1-4-23-15-9(2)10(5-6-12(15)24(3,21)22)14(20)13-11(17)7-8-19-16(13)18/h5-8H,4H2,1-3H3
InChIKeyWPYVROQMAUZOIW-UHFFFAOYSA-N
MW388.27 g/mol
LogP3.73
Rot. Bonds5

About (2,4-dichloro-3-pyridinyl)-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)methanone

(2,4-dichloro-3-pyridinyl)-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)methanone (PubChem CID 19417345) has the molecular formula C16H15Cl2NO4S and a molecular weight of 388.27 g/mol. Its IUPAC name is (2,4-dichloro-3-pyridinyl)-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(2,4-dichloro-3-pyridinyl)-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)methanone
PubChem CID19417345
Molecular FormulaC16H15Cl2NO4S
Molecular Weight388.27 g/mol
Exact Mass387.01
IUPAC Name(2,4-dichloro-3-pyridinyl)-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)methanone
SMILESCCOc1c(S(C)(=O)=O)ccc(C(=O)c2c(Cl)ccnc2Cl)c1C
InChIInChI=1S/C16H15Cl2NO4S/c1-4-23-15-9(2)10(5-6-12(15)24(3,21)22)14(20)13-11(17)7-8-19-16(13)18/h5-8H,4H2,1-3H3
InChIKeyWPYVROQMAUZOIW-UHFFFAOYSA-N
XLogP3.73
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-3-pyridinyl)-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)methanone?
The IUPAC name of (2,4-dichloro-3-pyridinyl)-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)methanone (CID 19417345) is (2,4-dichloro-3-pyridinyl)-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)methanone.
What is the SMILES notation for (2,4-dichloro-3-pyridinyl)-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)methanone?
The canonical SMILES for (2,4-dichloro-3-pyridinyl)-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)methanone is CCOc1c(S(C)(=O)=O)ccc(C(=O)c2c(Cl)ccnc2Cl)c1C.
What is the InChIKey of (2,4-dichloro-3-pyridinyl)-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)methanone?
The InChIKey is WPYVROQMAUZOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO4S/c1-4-23-15-9(2)10(5-6-12(15)24(3,21)22)14(20)13-11(17)7-8-19-16(13)18/h5-8H,4H2,1-3H3.
What are the key properties of (2,4-dichloro-3-pyridinyl)-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)methanone?
(2,4-dichloro-3-pyridinyl)-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)methanone has a molecular weight of 388.27 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-3-pyridinyl)-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 19417345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).