ethyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate

C12H16BrNO4S2 — CID 1006699

IUPACethyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C12H16BrNO4S2/c1-2-18-12(15)9-5-7-14(8-6-9)20(16,17)11-4-3-10(13)19-11/h3-4,9H,2,5-8H2,1H3
InChIKeyAGJITPBMBVQALQ-UHFFFAOYSA-N
MW382.30 g/mol
LogP2.47
Rot. Bonds4

About ethyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate

ethyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate (PubChem CID 1006699) has the molecular formula C12H16BrNO4S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is ethyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate
PubChem CID1006699
Molecular FormulaC12H16BrNO4S2
Molecular Weight382.30 g/mol
Exact Mass380.97
IUPAC Nameethyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C12H16BrNO4S2/c1-2-18-12(15)9-5-7-14(8-6-9)20(16,17)11-4-3-10(13)19-11/h3-4,9H,2,5-8H2,1H3
InChIKeyAGJITPBMBVQALQ-UHFFFAOYSA-N
XLogP2.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319201
ethyl (3R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319204
ethyl 1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate
CID 2795657
1-(5-bromothiophen-2-yl)sulfonyl-N-(2-ethoxyethyl)piperidine-4-carboxamide
CID 78903052
1-(5-bromothiophen-2-yl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 51143852
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
(3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 94917781
1-(5-bromothiophen-2-yl)sulfonyl-N-ethyl-N-phenylpiperidine-4-carboxamide
CID 39753135
4-(bromomethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine
CID 80669253
1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
1-(5-bromothiophen-2-yl)sulfonyl-N-(2-propylpyrazol-3-yl)piperidine-4-carboxamide
CID 55655780
N-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-2-methoxyacetamide
CID 61074103

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate (CID 1006699) is ethyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of ethyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate?
The InChIKey is AGJITPBMBVQALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S2/c1-2-18-12(15)9-5-7-14(8-6-9)20(16,17)11-4-3-10(13)19-11/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate has a molecular weight of 382.30 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 1006699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).