2-methyl-2-methylsulfonyl-1-quinolin-7-ylpropan-1-one

C14H15NO3S — CID 115790857

IUPAC2-methyl-2-methylsulfonyl-1-quinolin-7-ylpropan-1-one
SMILESCC(C)(C(=O)c1ccc2cccnc2c1)S(C)(=O)=O
InChIInChI=1S/C14H15NO3S/c1-14(2,19(3,17)18)13(16)11-7-6-10-5-4-8-15-12(10)9-11/h4-9H,1-3H3
InChIKeyOTCAZKGKHWZZLB-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.24
Rot. Bonds3

About 2-methyl-2-methylsulfonyl-1-quinolin-7-ylpropan-1-one

2-methyl-2-methylsulfonyl-1-quinolin-7-ylpropan-1-one (PubChem CID 115790857) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-methyl-2-methylsulfonyl-1-quinolin-7-ylpropan-1-one.

Molecular Properties

Compound Name2-methyl-2-methylsulfonyl-1-quinolin-7-ylpropan-1-one
PubChem CID115790857
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name2-methyl-2-methylsulfonyl-1-quinolin-7-ylpropan-1-one
SMILESCC(C)(C(=O)c1ccc2cccnc2c1)S(C)(=O)=O
InChIInChI=1S/C14H15NO3S/c1-14(2,19(3,17)18)13(16)11-7-6-10-5-4-8-15-12(10)9-11/h4-9H,1-3H3
InChIKeyOTCAZKGKHWZZLB-UHFFFAOYSA-N
XLogP2.24
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-methylsulfonyl-1-quinolin-7-ylpropan-1-one?
The IUPAC name of 2-methyl-2-methylsulfonyl-1-quinolin-7-ylpropan-1-one (CID 115790857) is 2-methyl-2-methylsulfonyl-1-quinolin-7-ylpropan-1-one.
What is the SMILES notation for 2-methyl-2-methylsulfonyl-1-quinolin-7-ylpropan-1-one?
The canonical SMILES for 2-methyl-2-methylsulfonyl-1-quinolin-7-ylpropan-1-one is CC(C)(C(=O)c1ccc2cccnc2c1)S(C)(=O)=O.
What is the InChIKey of 2-methyl-2-methylsulfonyl-1-quinolin-7-ylpropan-1-one?
The InChIKey is OTCAZKGKHWZZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-14(2,19(3,17)18)13(16)11-7-6-10-5-4-8-15-12(10)9-11/h4-9H,1-3H3.
What are the key properties of 2-methyl-2-methylsulfonyl-1-quinolin-7-ylpropan-1-one?
2-methyl-2-methylsulfonyl-1-quinolin-7-ylpropan-1-one has a molecular weight of 277.34 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-methylsulfonyl-1-quinolin-7-ylpropan-1-one is sourced from PubChem (CID 115790857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).