N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-N-ethylethanamine

C14H23BrN2O2S2 — CID 61392261

IUPACN-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)CC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C14H23BrN2O2S2/c1-3-16(4-2)11-12-7-9-17(10-8-12)21(18,19)14-6-5-13(15)20-14/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeyOUPIJKOLTNZSMN-UHFFFAOYSA-N
MW395.39 g/mol
LogP3.25
Rot. Bonds6

About N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-N-ethylethanamine

N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-N-ethylethanamine (PubChem CID 61392261) has the molecular formula C14H23BrN2O2S2 and a molecular weight of 395.39 g/mol. Its IUPAC name is N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-N-ethylethanamine
PubChem CID61392261
Molecular FormulaC14H23BrN2O2S2
Molecular Weight395.39 g/mol
Exact Mass394.04
IUPAC NameN-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)CC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C14H23BrN2O2S2/c1-3-16(4-2)11-12-7-9-17(10-8-12)21(18,19)14-6-5-13(15)20-14/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeyOUPIJKOLTNZSMN-UHFFFAOYSA-N
XLogP3.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-N-ethylethanamine (CID 61392261) is N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-N-ethylethanamine is CCN(CC)CC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-N-ethylethanamine?
The InChIKey is OUPIJKOLTNZSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2S2/c1-3-16(4-2)11-12-7-9-17(10-8-12)21(18,19)14-6-5-13(15)20-14/h5-6,12H,3-4,7-11H2,1-2H3.
What are the key properties of N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-N-ethylethanamine?
N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-N-ethylethanamine has a molecular weight of 395.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-N-ethylethanamine is sourced from PubChem (CID 61392261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).