4-ethylsulfonyl-1-(4-methylquinolin-2-yl)butan-1-one

C16H19NO3S — CID 114754641

IUPAC4-ethylsulfonyl-1-(4-methylquinolin-2-yl)butan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1cc(C)c2ccccc2n1
InChIInChI=1S/C16H19NO3S/c1-3-21(19,20)10-6-9-16(18)15-11-12(2)13-7-4-5-8-14(13)17-15/h4-5,7-8,11H,3,6,9-10H2,1-2H3
InChIKeyNWCWAKAGTMUIEJ-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.94
Rot. Bonds6

About 4-ethylsulfonyl-1-(4-methylquinolin-2-yl)butan-1-one

4-ethylsulfonyl-1-(4-methylquinolin-2-yl)butan-1-one (PubChem CID 114754641) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-(4-methylquinolin-2-yl)butan-1-one.

Molecular Properties

Compound Name4-ethylsulfonyl-1-(4-methylquinolin-2-yl)butan-1-one
PubChem CID114754641
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name4-ethylsulfonyl-1-(4-methylquinolin-2-yl)butan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1cc(C)c2ccccc2n1
InChIInChI=1S/C16H19NO3S/c1-3-21(19,20)10-6-9-16(18)15-11-12(2)13-7-4-5-8-14(13)17-15/h4-5,7-8,11H,3,6,9-10H2,1-2H3
InChIKeyNWCWAKAGTMUIEJ-UHFFFAOYSA-N
XLogP2.94
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-(4-methylquinolin-2-yl)butan-1-one?
The IUPAC name of 4-ethylsulfonyl-1-(4-methylquinolin-2-yl)butan-1-one (CID 114754641) is 4-ethylsulfonyl-1-(4-methylquinolin-2-yl)butan-1-one.
What is the SMILES notation for 4-ethylsulfonyl-1-(4-methylquinolin-2-yl)butan-1-one?
The canonical SMILES for 4-ethylsulfonyl-1-(4-methylquinolin-2-yl)butan-1-one is CCS(=O)(=O)CCCC(=O)c1cc(C)c2ccccc2n1.
What is the InChIKey of 4-ethylsulfonyl-1-(4-methylquinolin-2-yl)butan-1-one?
The InChIKey is NWCWAKAGTMUIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-3-21(19,20)10-6-9-16(18)15-11-12(2)13-7-4-5-8-14(13)17-15/h4-5,7-8,11H,3,6,9-10H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-1-(4-methylquinolin-2-yl)butan-1-one?
4-ethylsulfonyl-1-(4-methylquinolin-2-yl)butan-1-one has a molecular weight of 305.40 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-(4-methylquinolin-2-yl)butan-1-one is sourced from PubChem (CID 114754641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).