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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Related Compounds

1-(4-aminoquinolin-2-yl)-4-methylsulfonylbutan-1-one
CID 116603555
1-(4-methylquinolin-2-yl)pent-4-en-1-one
CID 114754704
4-methoxy-4-methyl-1-(4-methylquinolin-2-yl)pentan-1-one
CID 103035452
2-methoxy-1-(4-methylquinolin-2-yl)ethanone
CID 114754716
4-ethylsulfonyl-1-phenylbutan-1-one
CID 61057259
N-benzyl-4-methylquinoline-2-carboxamide
CID 164678694
1-(4-aminoquinolin-2-yl)nonan-1-one
CID 116603523
2-(4-bromophenyl)-1-(4-methylquinolin-2-yl)ethanone
CID 114754722
ethyl-imino-(4-methylquinolin-2-yl)-oxo-λ6-sulfane
CID 125424625
N-tert-butyl-4-methyl-N-(2-methylsulfonylethyl)quinoline-2-carboxamide
CID 86800919
4-ethylsulfonyl-1-(1-phenylpyrazol-3-yl)butan-1-one
CID 105103910
1-(2,6-dimethyl-4-pyridinyl)-4-ethylsulfonylbutan-1-one
CID 107502536

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).