(5-methoxy-3-pyridinyl)-(3-methylsulfonylphenyl)methanone

C14H13NO4S — CID 115793456

IUPAC(5-methoxy-3-pyridinyl)-(3-methylsulfonylphenyl)methanone
SMILESCOc1cncc(C(=O)c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C14H13NO4S/c1-19-12-6-11(8-15-9-12)14(16)10-4-3-5-13(7-10)20(2,17)18/h3-9H,1-2H3
InChIKeyBWXBXIWZOBOCED-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.72
Rot. Bonds4

About (5-methoxy-3-pyridinyl)-(3-methylsulfonylphenyl)methanone

(5-methoxy-3-pyridinyl)-(3-methylsulfonylphenyl)methanone (PubChem CID 115793456) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is (5-methoxy-3-pyridinyl)-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(5-methoxy-3-pyridinyl)-(3-methylsulfonylphenyl)methanone
PubChem CID115793456
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name(5-methoxy-3-pyridinyl)-(3-methylsulfonylphenyl)methanone
SMILESCOc1cncc(C(=O)c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C14H13NO4S/c1-19-12-6-11(8-15-9-12)14(16)10-4-3-5-13(7-10)20(2,17)18/h3-9H,1-2H3
InChIKeyBWXBXIWZOBOCED-UHFFFAOYSA-N
XLogP1.72
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,6-dimethoxyphenyl)-(5-methoxy-3-pyridinyl)methanone
CID 115793508
methyl 3-methylsulfonylbenzoate
CID 6432252
(4-ethoxyphenyl)-(3-methylsulfonylphenyl)methanone
CID 43338379
(4-amino-3-chlorophenyl)-(5-methoxy-3-pyridinyl)methanone
CID 116581855
(2-iodophenyl)-(5-methoxy-3-pyridinyl)methanone
CID 115793494
(1-ethyl-4-methoxypyrazol-5-yl)-(3-methylsulfonylphenyl)methanone
CID 115810193
(3-methylsulfonylbenzoyl)azanium
CID 163693398
1-(5-methoxy-3-pyridinyl)-2-methylsulfonylpropan-1-one
CID 115793396
(4-amino-3,5-dichlorophenyl)-(5-methoxy-3-pyridinyl)methanone
CID 116609838
(5-methoxy-3-pyridinyl)-quinolin-8-ylmethanone
CID 105124008
(5-methoxy-3-pyridinyl)-(2-methylsulfanylphenyl)methanone
CID 115793452
methyl 5-methylsulfonylpyridine-3-carboxylate
CID 23436925

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-3-pyridinyl)-(3-methylsulfonylphenyl)methanone?
The IUPAC name of (5-methoxy-3-pyridinyl)-(3-methylsulfonylphenyl)methanone (CID 115793456) is (5-methoxy-3-pyridinyl)-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for (5-methoxy-3-pyridinyl)-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for (5-methoxy-3-pyridinyl)-(3-methylsulfonylphenyl)methanone is COc1cncc(C(=O)c2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of (5-methoxy-3-pyridinyl)-(3-methylsulfonylphenyl)methanone?
The InChIKey is BWXBXIWZOBOCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-19-12-6-11(8-15-9-12)14(16)10-4-3-5-13(7-10)20(2,17)18/h3-9H,1-2H3.
What are the key properties of (5-methoxy-3-pyridinyl)-(3-methylsulfonylphenyl)methanone?
(5-methoxy-3-pyridinyl)-(3-methylsulfonylphenyl)methanone has a molecular weight of 291.33 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-3-pyridinyl)-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 115793456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).