methyl 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylate

C17H24BrNO4S2 — CID 166793999

IUPACmethyl 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylate
SMILESCOC(=O)C1CC(C2CCCCC2)CN(S(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C17H24BrNO4S2/c1-23-17(20)14-9-13(12-5-3-2-4-6-12)10-19(11-14)25(21,22)16-8-7-15(18)24-16/h7-8,12-14H,2-6,9-11H2,1H3
InChIKeyCLMPUYXDYZESME-UHFFFAOYSA-N
MW450.42 g/mol
LogP3.89
Rot. Bonds4

About methyl 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylate

methyl 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylate (PubChem CID 166793999) has the molecular formula C17H24BrNO4S2 and a molecular weight of 450.42 g/mol. Its IUPAC name is methyl 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylate
PubChem CID166793999
Molecular FormulaC17H24BrNO4S2
Molecular Weight450.42 g/mol
Exact Mass449.03
IUPAC Namemethyl 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylate
SMILESCOC(=O)C1CC(C2CCCCC2)CN(S(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C17H24BrNO4S2/c1-23-17(20)14-9-13(12-5-3-2-4-6-12)10-19(11-14)25(21,22)16-8-7-15(18)24-16/h7-8,12-14H,2-6,9-11H2,1H3
InChIKeyCLMPUYXDYZESME-UHFFFAOYSA-N
XLogP3.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromothiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105498
ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319201
ethyl (3R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319204
1-(5-bromothiophen-2-yl)sulfonyl-3-cyclohexylsulfonylazetidine
CID 90594043
(3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 94917781
1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
1-(5-bromothiophen-2-yl)sulfonyl-N-(3-cyclohexyloxypropyl)piperidine-3-carboxamide
CID 24654803
N-(4-acetamidophenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 24629349
ethyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate
CID 1006699
[(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-cyclohexylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 166808702
[(3R)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 25490243
1-(5-bromothiophen-2-yl)sulfonyl-N-[2-oxo-2-(propylamino)ethyl]piperidine-3-carboxamide
CID 24642184

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylate?
The IUPAC name of methyl 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylate (CID 166793999) is methyl 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylate is COC(=O)C1CC(C2CCCCC2)CN(S(=O)(=O)c2ccc(Br)s2)C1.
What is the InChIKey of methyl 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylate?
The InChIKey is CLMPUYXDYZESME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO4S2/c1-23-17(20)14-9-13(12-5-3-2-4-6-12)10-19(11-14)25(21,22)16-8-7-15(18)24-16/h7-8,12-14H,2-6,9-11H2,1H3.
What are the key properties of methyl 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylate?
methyl 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylate has a molecular weight of 450.42 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylate is sourced from PubChem (CID 166793999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).