1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine

C14H23BrN2O2S2 — CID 79610527

IUPAC1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
SMILESCCNC(CC1CCCN(S(C)(=O)=O)C1)c1cc(Br)cs1
InChIInChI=1S/C14H23BrN2O2S2/c1-3-16-13(14-8-12(15)10-20-14)7-11-5-4-6-17(9-11)21(2,18)19/h8,10-11,13,16H,3-7,9H2,1-2H3
InChIKeyDWASBBYAXASJDJ-UHFFFAOYSA-N
MW395.39 g/mol
LogP3.22
Rot. Bonds6

About 1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine

1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine (PubChem CID 79610527) has the molecular formula C14H23BrN2O2S2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
PubChem CID79610527
Molecular FormulaC14H23BrN2O2S2
Molecular Weight395.39 g/mol
Exact Mass394.04
IUPAC Name1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
SMILESCCNC(CC1CCCN(S(C)(=O)=O)C1)c1cc(Br)cs1
InChIInChI=1S/C14H23BrN2O2S2/c1-3-16-13(14-8-12(15)10-20-14)7-11-5-4-6-17(9-11)21(2,18)19/h8,10-11,13,16H,3-7,9H2,1-2H3
InChIKeyDWASBBYAXASJDJ-UHFFFAOYSA-N
XLogP3.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79611008
N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)-3-thiophen-3-ylpropan-2-amine
CID 105166948
1-(4-chlorothiophen-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 79609288
N-[2-(1-methylsulfonylpiperidin-3-yl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine
CID 105166939
N-methyl-1-(5-methylfuran-3-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 105011016
4-ethoxy-N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
CID 105167017
N-ethyl-1,1-dimethoxy-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79621945
N-ethyl-1-methoxy-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79611847
N-ethyl-4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
CID 105166976
1-(3-chlorophenyl)-N-methyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79609321
N-[2-(1-methylsulfonylpiperidin-3-yl)-1-(1,2,5-thiadiazol-3-yl)ethyl]propan-1-amine
CID 105166979
2-(1-methylsulfonylpiperidin-3-yl)-1-thiophen-2-ylethanol
CID 79612108

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine (CID 79610527) is 1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine is CCNC(CC1CCCN(S(C)(=O)=O)C1)c1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine?
The InChIKey is DWASBBYAXASJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2S2/c1-3-16-13(14-8-12(15)10-20-14)7-11-5-4-6-17(9-11)21(2,18)19/h8,10-11,13,16H,3-7,9H2,1-2H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine?
1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine has a molecular weight of 395.39 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-N-ethyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine is sourced from PubChem (CID 79610527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).