1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine

C12H18BrNO2S2 — CID 79995171

IUPAC1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine
SMILESCc1cc(S(=O)(=O)N2CCC(C)(C)CC2)sc1Br
InChIInChI=1S/C12H18BrNO2S2/c1-9-8-10(17-11(9)13)18(15,16)14-6-4-12(2,3)5-7-14/h8H,4-7H2,1-3H3
InChIKeyXNMIYJSHAFEGSJ-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.63
Rot. Bonds2

About 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine

1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine (PubChem CID 79995171) has the molecular formula C12H18BrNO2S2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine.

Molecular Properties

Compound Name1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine
PubChem CID79995171
Molecular FormulaC12H18BrNO2S2
Molecular Weight352.32 g/mol
Exact Mass351.00
IUPAC Name1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine
SMILESCc1cc(S(=O)(=O)N2CCC(C)(C)CC2)sc1Br
InChIInChI=1S/C12H18BrNO2S2/c1-9-8-10(17-11(9)13)18(15,16)14-6-4-12(2,3)5-7-14/h8H,4-7H2,1-3H3
InChIKeyXNMIYJSHAFEGSJ-UHFFFAOYSA-N
XLogP3.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine?
The IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine (CID 79995171) is 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine.
What is the SMILES notation for 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine?
The canonical SMILES for 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine is Cc1cc(S(=O)(=O)N2CCC(C)(C)CC2)sc1Br.
What is the InChIKey of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine?
The InChIKey is XNMIYJSHAFEGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S2/c1-9-8-10(17-11(9)13)18(15,16)14-6-4-12(2,3)5-7-14/h8H,4-7H2,1-3H3.
What are the key properties of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine?
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine has a molecular weight of 352.32 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine is sourced from PubChem (CID 79995171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).