1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-ethylpiperidin-4-one

C12H16BrNO3S2 — CID 114508506

IUPAC1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-ethylpiperidin-4-one
SMILESCCC1CN(S(=O)(=O)c2cc(C)c(Br)s2)CCC1=O
InChIInChI=1S/C12H16BrNO3S2/c1-3-9-7-14(5-4-10(9)15)19(16,17)11-6-8(2)12(13)18-11/h6,9H,3-5,7H2,1-2H3
InChIKeyHRWJZLNHHAPGOK-UHFFFAOYSA-N
MW366.30 g/mol
LogP2.81
Rot. Bonds3

About 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-ethylpiperidin-4-one

1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-ethylpiperidin-4-one (PubChem CID 114508506) has the molecular formula C12H16BrNO3S2 and a molecular weight of 366.30 g/mol. Its IUPAC name is 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-ethylpiperidin-4-one.

Molecular Properties

Compound Name1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-ethylpiperidin-4-one
PubChem CID114508506
Molecular FormulaC12H16BrNO3S2
Molecular Weight366.30 g/mol
Exact Mass364.98
IUPAC Name1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-ethylpiperidin-4-one
SMILESCCC1CN(S(=O)(=O)c2cc(C)c(Br)s2)CCC1=O
InChIInChI=1S/C12H16BrNO3S2/c1-3-9-7-14(5-4-10(9)15)19(16,17)11-6-8(2)12(13)18-11/h6,9H,3-5,7H2,1-2H3
InChIKeyHRWJZLNHHAPGOK-UHFFFAOYSA-N
XLogP2.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine
CID 79988757
3-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
CID 80676134
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol
CID 103896891
(3S)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-amine
CID 124517018
4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
CID 80672635
5-(3-ethyl-4-oxopiperidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 106272217
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,5-dimethylpiperazine
CID 79987539
2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 79926732
3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
CID 79997724
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 79988524
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine
CID 79995171
1-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978133

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-ethylpiperidin-4-one?
The IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-ethylpiperidin-4-one (CID 114508506) is 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-ethylpiperidin-4-one.
What is the SMILES notation for 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-ethylpiperidin-4-one?
The canonical SMILES for 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-ethylpiperidin-4-one is CCC1CN(S(=O)(=O)c2cc(C)c(Br)s2)CCC1=O.
What is the InChIKey of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-ethylpiperidin-4-one?
The InChIKey is HRWJZLNHHAPGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S2/c1-3-9-7-14(5-4-10(9)15)19(16,17)11-6-8(2)12(13)18-11/h6,9H,3-5,7H2,1-2H3.
What are the key properties of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-ethylpiperidin-4-one?
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-ethylpiperidin-4-one has a molecular weight of 366.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-ethylpiperidin-4-one is sourced from PubChem (CID 114508506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).