4-bromo-1-(5-ethylthiophen-2-yl)sulfonylpiperidine

C11H16BrNO2S2 — CID 80673139

IUPAC4-bromo-1-(5-ethylthiophen-2-yl)sulfonylpiperidine
SMILESCCc1ccc(S(=O)(=O)N2CCC(Br)CC2)s1
InChIInChI=1S/C11H16BrNO2S2/c1-2-10-3-4-11(16-10)17(14,15)13-7-5-9(12)6-8-13/h3-4,9H,2,5-8H2,1H3
InChIKeyPEBXZPPNYBVKNB-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.86
Rot. Bonds3

About 4-bromo-1-(5-ethylthiophen-2-yl)sulfonylpiperidine

4-bromo-1-(5-ethylthiophen-2-yl)sulfonylpiperidine (PubChem CID 80673139) has the molecular formula C11H16BrNO2S2 and a molecular weight of 338.29 g/mol. Its IUPAC name is 4-bromo-1-(5-ethylthiophen-2-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-bromo-1-(5-ethylthiophen-2-yl)sulfonylpiperidine
PubChem CID80673139
Molecular FormulaC11H16BrNO2S2
Molecular Weight338.29 g/mol
Exact Mass336.98
IUPAC Name4-bromo-1-(5-ethylthiophen-2-yl)sulfonylpiperidine
SMILESCCc1ccc(S(=O)(=O)N2CCC(Br)CC2)s1
InChIInChI=1S/C11H16BrNO2S2/c1-2-10-3-4-11(16-10)17(14,15)13-7-5-9(12)6-8-13/h3-4,9H,2,5-8H2,1H3
InChIKeyPEBXZPPNYBVKNB-UHFFFAOYSA-N
XLogP2.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(5-ethylthiophen-2-yl)sulfonyl-4-methylpiperidine
CID 110755253
3-(chloromethyl)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidine
CID 63400980
1-(5-ethylthiophen-2-yl)sulfonyl-4-thiophen-2-ylpiperidine
CID 90522198
1-(5-ethylthiophen-2-yl)sulfonyl-4-(2-methylpropylsulfonyl)piperidine
CID 90590289
1-(1-cyclopropylethyl)-4-(5-ethylthiophen-2-yl)sulfonylpiperazine
CID 110708849
3-(5-ethylthiophen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989567
4-chloro-1-(5-ethylthiophen-2-yl)sulfonyl-3-methylpiperidine
CID 114683624
N-cyclopropyl-1-(5-ethylthiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 113002574
1-(5-ethylthiophen-2-yl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperidine
CID 90589870
1-(5-ethylthiophen-2-yl)sulfonyl-4-[(4-fluorophenoxy)methyl]piperidine
CID 110639091
(3S,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135090321
(3S,4S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135091674

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(5-ethylthiophen-2-yl)sulfonylpiperidine?
The IUPAC name of 4-bromo-1-(5-ethylthiophen-2-yl)sulfonylpiperidine (CID 80673139) is 4-bromo-1-(5-ethylthiophen-2-yl)sulfonylpiperidine.
What is the SMILES notation for 4-bromo-1-(5-ethylthiophen-2-yl)sulfonylpiperidine?
The canonical SMILES for 4-bromo-1-(5-ethylthiophen-2-yl)sulfonylpiperidine is CCc1ccc(S(=O)(=O)N2CCC(Br)CC2)s1.
What is the InChIKey of 4-bromo-1-(5-ethylthiophen-2-yl)sulfonylpiperidine?
The InChIKey is PEBXZPPNYBVKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S2/c1-2-10-3-4-11(16-10)17(14,15)13-7-5-9(12)6-8-13/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 4-bromo-1-(5-ethylthiophen-2-yl)sulfonylpiperidine?
4-bromo-1-(5-ethylthiophen-2-yl)sulfonylpiperidine has a molecular weight of 338.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(5-ethylthiophen-2-yl)sulfonylpiperidine is sourced from PubChem (CID 80673139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).