3-tert-butylsulfonyl-4-hydroxy-1-methylquinolin-2-one

C14H17NO4S — CID 54699342

IUPAC3-tert-butylsulfonyl-4-hydroxy-1-methylquinolin-2-one
SMILESCn1c(=O)c(S(=O)(=O)C(C)(C)C)c(O)c2ccccc21
InChIInChI=1S/C14H17NO4S/c1-14(2,3)20(18,19)12-11(16)9-7-5-6-8-10(9)15(4)13(12)17/h5-8,16H,1-4H3
InChIKeyHMPCDLKLDRGWFS-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.82
Rot. Bonds1

About 3-tert-butylsulfonyl-4-hydroxy-1-methylquinolin-2-one

3-tert-butylsulfonyl-4-hydroxy-1-methylquinolin-2-one (PubChem CID 54699342) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-tert-butylsulfonyl-4-hydroxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-tert-butylsulfonyl-4-hydroxy-1-methylquinolin-2-one
PubChem CID54699342
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-tert-butylsulfonyl-4-hydroxy-1-methylquinolin-2-one
SMILESCn1c(=O)c(S(=O)(=O)C(C)(C)C)c(O)c2ccccc21
InChIInChI=1S/C14H17NO4S/c1-14(2,3)20(18,19)12-11(16)9-7-5-6-8-10(9)15(4)13(12)17/h5-8,16H,1-4H3
InChIKeyHMPCDLKLDRGWFS-UHFFFAOYSA-N
XLogP1.82
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfonyl-4-hydroxy-1-methylquinolin-2-one?
The IUPAC name of 3-tert-butylsulfonyl-4-hydroxy-1-methylquinolin-2-one (CID 54699342) is 3-tert-butylsulfonyl-4-hydroxy-1-methylquinolin-2-one.
What is the SMILES notation for 3-tert-butylsulfonyl-4-hydroxy-1-methylquinolin-2-one?
The canonical SMILES for 3-tert-butylsulfonyl-4-hydroxy-1-methylquinolin-2-one is Cn1c(=O)c(S(=O)(=O)C(C)(C)C)c(O)c2ccccc21.
What is the InChIKey of 3-tert-butylsulfonyl-4-hydroxy-1-methylquinolin-2-one?
The InChIKey is HMPCDLKLDRGWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-14(2,3)20(18,19)12-11(16)9-7-5-6-8-10(9)15(4)13(12)17/h5-8,16H,1-4H3.
What are the key properties of 3-tert-butylsulfonyl-4-hydroxy-1-methylquinolin-2-one?
3-tert-butylsulfonyl-4-hydroxy-1-methylquinolin-2-one has a molecular weight of 295.36 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfonyl-4-hydroxy-1-methylquinolin-2-one is sourced from PubChem (CID 54699342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).