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

C11H13BrN2O2S2 — CID 79989340

IUPAC1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-2-carbonitrile
SMILESCc1cc(S(=O)(=O)N2CCCCC2C#N)sc1Br
InChIInChI=1S/C11H13BrN2O2S2/c1-8-6-10(17-11(8)12)18(15,16)14-5-3-2-4-9(14)7-13/h6,9H,2-5H2,1H3
InChIKeyXVIMSNKIOZGAIO-UHFFFAOYSA-N
MW349.28 g/mol
LogP2.89
Rot. Bonds2

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

1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-2-carbonitrile (PubChem CID 79989340) has the molecular formula C11H13BrN2O2S2 and a molecular weight of 349.28 g/mol. Its IUPAC name is 1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-2-carbonitrile.

Molecular Properties

Compound Name1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-2-carbonitrile
PubChem CID79989340
Molecular FormulaC11H13BrN2O2S2
Molecular Weight349.28 g/mol
Exact Mass347.96
IUPAC Name1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-2-carbonitrile
SMILESCc1cc(S(=O)(=O)N2CCCCC2C#N)sc1Br
InChIInChI=1S/C11H13BrN2O2S2/c1-8-6-10(17-11(8)12)18(15,16)14-5-3-2-4-9(14)7-13/h6,9H,2-5H2,1H3
InChIKeyXVIMSNKIOZGAIO-UHFFFAOYSA-N
XLogP2.89
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-(chloromethyl)piperidine
CID 79989386
2-(2-bromoethyl)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
CID 80671382
[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988663
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 79926328
4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
CID 80672635
3-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
CID 80676134
(3S)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-amine
CID 124517018
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 79988524
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine
CID 79995171
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-one
CID 79995047
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,5-dimethylpiperazine
CID 79987539
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 80578541

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-2-carbonitrile?
The IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-2-carbonitrile (CID 79989340) is 1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-2-carbonitrile.
What is the SMILES notation for 1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-2-carbonitrile?
The canonical SMILES for 1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-2-carbonitrile is Cc1cc(S(=O)(=O)N2CCCCC2C#N)sc1Br.
What is the InChIKey of 1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-2-carbonitrile?
The InChIKey is XVIMSNKIOZGAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S2/c1-8-6-10(17-11(8)12)18(15,16)14-5-3-2-4-9(14)7-13/h6,9H,2-5H2,1H3.
What are the key properties of 1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-2-carbonitrile?
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-2-carbonitrile has a molecular weight of 349.28 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-2-carbonitrile is sourced from PubChem (CID 79989340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).