3-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine

C10H13Br2NO2S2 — CID 80676134

IUPAC3-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
SMILESCc1cc(S(=O)(=O)N2CCCC(Br)C2)sc1Br
InChIInChI=1S/C10H13Br2NO2S2/c1-7-5-9(16-10(7)12)17(14,15)13-4-2-3-8(11)6-13/h5,8H,2-4,6H2,1H3
InChIKeyMGMGKHKJDJLDTH-UHFFFAOYSA-N
MW403.16 g/mol
LogP3.37
Rot. Bonds2

About 3-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine

3-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine (PubChem CID 80676134) has the molecular formula C10H13Br2NO2S2 and a molecular weight of 403.16 g/mol. Its IUPAC name is 3-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine.

Molecular Properties

Compound Name3-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
PubChem CID80676134
Molecular FormulaC10H13Br2NO2S2
Molecular Weight403.16 g/mol
Exact Mass400.88
IUPAC Name3-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
SMILESCc1cc(S(=O)(=O)N2CCCC(Br)C2)sc1Br
InChIInChI=1S/C10H13Br2NO2S2/c1-7-5-9(16-10(7)12)17(14,15)13-4-2-3-8(11)6-13/h5,8H,2-4,6H2,1H3
InChIKeyMGMGKHKJDJLDTH-UHFFFAOYSA-N
XLogP3.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.16
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine?
The IUPAC name of 3-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine (CID 80676134) is 3-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine.
What is the SMILES notation for 3-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine?
The canonical SMILES for 3-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine is Cc1cc(S(=O)(=O)N2CCCC(Br)C2)sc1Br.
What is the InChIKey of 3-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine?
The InChIKey is MGMGKHKJDJLDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2NO2S2/c1-7-5-9(16-10(7)12)17(14,15)13-4-2-3-8(11)6-13/h5,8H,2-4,6H2,1H3.
What are the key properties of 3-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine?
3-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine has a molecular weight of 403.16 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine is sourced from PubChem (CID 80676134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).