1-[4-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-one

C13H19NO3S — CID 105084211

IUPAC1-[4-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-one
SMILESCN(C)c1ccc(C(=O)CCCS(C)(=O)=O)cc1
InChIInChI=1S/C13H19NO3S/c1-14(2)12-8-6-11(7-9-12)13(15)5-4-10-18(3,16)17/h6-9H,4-5,10H2,1-3H3
InChIKeyZVVFMRMPOSVFAY-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.76
Rot. Bonds6

About 1-[4-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-one

1-[4-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-one (PubChem CID 105084211) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-one
PubChem CID105084211
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name1-[4-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-one
SMILESCN(C)c1ccc(C(=O)CCCS(C)(=O)=O)cc1
InChIInChI=1S/C13H19NO3S/c1-14(2)12-8-6-11(7-9-12)13(15)5-4-10-18(3,16)17/h6-9H,4-5,10H2,1-3H3
InChIKeyZVVFMRMPOSVFAY-UHFFFAOYSA-N
XLogP1.76
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-4-[methyl(2-methylsulfonylethyl)amino]butan-1-one
CID 79849841
4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one
CID 114965085
1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-one
CID 114965038
1-(3-chloro-4-methylphenyl)-4-methylsulfonylbutan-1-one
CID 114965162
3-(dimethylamino)-N-methyl-N-(3-methylsulfonylpropyl)benzamide
CID 84592083
1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one
CID 114965163
1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one
CID 114969556
4-(dimethylamino)-1-[4-[4-(dimethylamino)butanoyl]phenyl]butan-1-one
CID 15284079
[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium bromide
CID 87971438
4-[4-(dimethylamino)phenyl]-2,4-dioxobutanoic acid
CID 23090325
4-ethylsulfonyl-1-phenylbutan-1-one
CID 61057259
N,N-dimethyl-4-[1-(3-methylsulfonylpropylamino)ethyl]aniline
CID 54904902

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-one (CID 105084211) is 1-[4-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-one is CN(C)c1ccc(C(=O)CCCS(C)(=O)=O)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-one?
The InChIKey is ZVVFMRMPOSVFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-14(2)12-8-6-11(7-9-12)13(15)5-4-10-18(3,16)17/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-one?
1-[4-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-one has a molecular weight of 269.37 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 105084211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).