2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one

C18H17NO4S — CID 18386162

IUPAC2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccncc2)C1=O
InChIInChI=1S/C18H17NO4S/c1-18(2)17(20)15(12-8-10-19-11-9-12)16(23-18)13-4-6-14(7-5-13)24(3,21)22/h4-11H,1-3H3
InChIKeyUQYCYVTTZBCJFR-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.73
Rot. Bonds3

About 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one

2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one (PubChem CID 18386162) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one.

Molecular Properties

Compound Name2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one
PubChem CID18386162
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccncc2)C1=O
InChIInChI=1S/C18H17NO4S/c1-18(2)17(20)15(12-8-10-19-11-9-12)16(23-18)13-4-6-14(7-5-13)24(3,21)22/h4-11H,1-3H3
InChIKeyUQYCYVTTZBCJFR-UHFFFAOYSA-N
XLogP2.73
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one?
The IUPAC name of 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one (CID 18386162) is 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one.
What is the SMILES notation for 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one?
The canonical SMILES for 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one is CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccncc2)C1=O.
What is the InChIKey of 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one?
The InChIKey is UQYCYVTTZBCJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-18(2)17(20)15(12-8-10-19-11-9-12)16(23-18)13-4-6-14(7-5-13)24(3,21)22/h4-11H,1-3H3.
What are the key properties of 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one?
2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one has a molecular weight of 343.40 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one is sourced from PubChem (CID 18386162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).